NMPC 1486-Simalikalactone D (15161842)
 OpenBabel01112406553D

 68 72  0  0  1  0  0  0  0  0999 V2000
   10.0420    5.3058  -11.7764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5005    6.0559  -10.9554 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2892    7.1656   -8.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3658    4.0718   -8.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527    3.6356   -8.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   10.5845   -8.2897 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5218    4.3619   -9.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9484    9.5434   -6.9269 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5888    4.4951   -7.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0051    6.1772  -11.1526 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7239    7.1143  -10.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9651    4.7297  -10.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1541    8.6167   -9.8315 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5016    4.4920  -10.6688 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6575    6.5373  -11.7025 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3986    6.3097   -8.8371 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9867    6.0758  -12.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449    8.6502  -10.5045 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1912    5.0708   -9.4090 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5678    8.0446  -11.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    4.7171   -9.5274 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9070    9.2759   -8.3836 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2388    9.4829  -10.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9435    3.1094  -11.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0952    9.9787  -10.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    4.9659  -10.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4135    9.6192   -8.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5846   10.2584   -9.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765   11.0395  -11.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5924    3.8321   -7.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5108    3.3958   -6.2799 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6219    2.3552   -6.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0785    4.6965   -5.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    1.4452   -7.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    7.3353  -10.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5532    4.0836  -11.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4979    6.0861  -12.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6895    5.9601   -8.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    5.5345  -13.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3633    7.0406  -12.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1449    7.9861   -9.8448 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2031    5.4124   -9.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5791    8.2957  -12.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2993    8.4172  -12.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0236    5.6157   -8.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3070    8.6727   -7.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2725    9.2658  -11.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242   10.5622  -10.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2349    9.2489  -10.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6194    2.3078  -10.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5580    2.8949  -12.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0342    3.0753  -11.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0004    7.1941   -7.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0691    3.4664   -8.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5560    9.9153   -8.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9843   11.1594   -7.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950   11.9989  -10.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2572   10.7828  -11.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351   11.1549  -12.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    2.9442   -5.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6032    2.8336   -6.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6694    1.7084   -5.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9026    4.7236   -4.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1562    4.8063   -5.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    5.5968   -6.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815    1.9845   -8.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2599    0.6610   -7.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5128    0.9748   -7.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5 30  1  0  0  0  0
  6 56  1  0  0  0  0
  7 26  2  0  0  0  0
  8 27  2  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  1  0  0  0
 10 17  1  0  0  0  0
 11 13  1  1  0  0  0
 11 35  1  0  0  0  0
 12 10  1  6  0  0  0
 12 36  1  0  0  0  0
 13 18  1  6  0  0  0
 13 23  1  0  0  0  0
 14 12  1  1  0  0  0
 14 24  1  0  0  0  0
 15 10  1  1  0  0  0
 15 20  1  0  0  0  0
 15 37  1  0  0  0  0
 16 11  1  6  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 16  3  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 18 41  1  1  0  0  0
 19 14  1  6  0  0  0
 19  4  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 12  1  6  0  0  0
 21 26  1  0  0  0  0
 21  5  1  0  0  0  0
 21 45  1  0  0  0  0
 22 13  1  6  0  0  0
 22 27  1  0  0  0  0
 22  6  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  1  0  0  0
 32 34  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
 34 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
15161842

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
975

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
3

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAASAAAAA0YIEABIAAAEjQAAAAGgAACAAAD1SggAICCAAABgCIAqDSCAIAAAAgAAAACAFAAEgBEBIAAQQCQAAFwAALAQPK7PzPgAAAAAAAAADAAAYQADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-methylbutanoic acid [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>R</I>,2<I>S</I>,3<I>R</I>,6<I>R</I>,8<I>S</I>,12<I>S</I>,13<I>S</I>,14<I>R</I>,15<I>R</I>,16<I>S</I>,17<I>R</I>)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.0<SUP>1,6</SUP>.0<SUP>2,17</SUP>.0<SUP>8,13</SUP>]nonadec-9-en-3-yl] (2<I>R</I>)-2-methylbutanoate

>  <PUBCHEM_IUPAC_NAME>
[(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-9,13,17-trimethyl-12,15,16-tris(oxidanyl)-4,11-bis(oxidanylidene)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-methylbutyric acid [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-4,11-diketo-9,13,17-trimethyl-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3/t10-,12+,14-,15-,16-,17-,18+,19-,20+,23+,24-,25-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
OKIKYYZNNZCZRX-ZPUVFWQWSA-N

>  <PUBCHEM_XLOGP3_AA>
0.6

>  <PUBCHEM_EXACT_MASS>
478.22028266

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H34O9

>  <PUBCHEM_MOLECULAR_WEIGHT>
478.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](C)C(=O)O[C@@H]1[C@H]2[C@@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C

>  <PUBCHEM_CACTVS_TPSA>
140

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.22028266

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
34

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
12

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  17  5
11  35  6
12  36  5
13  23  5
14  24  6
15  37  5
18  41  6
16  3  5
31  33  6
19  4  6
21  5  5
22  6  5

$$$$
