NMPC 612-Barringenol R1 (619407)
 OpenBabel01112403273D

 86 90  0  0  1  0  0  0  0  0999 V2000
   -3.4798   -4.1844    1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7282   -4.6371    3.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1147   -0.7538    3.0649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7229   -3.0545   -5.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -3.0074    4.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594   -1.7573   -0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -5.8053   -1.1336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4152   -5.1652   -2.4378 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2568   -5.2660    0.2948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5158   -4.5233   -3.3279 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6948   -5.5561   -3.5594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3291   -7.2346   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -3.9292    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1564   -2.6676    1.5685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6061   -2.4516    1.9576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3100   -4.9127    1.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4387   -7.0565   -2.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0749   -4.7396   -3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719   -4.3740   -2.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8395   -3.9775    2.4685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1381   -4.1334   -4.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6391   -5.7656   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -3.6446   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -2.4284    3.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -6.4826    0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -1.4243    3.1075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6589   -3.4980   -4.7901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8006   -3.2240   -2.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4002   -3.7795   -5.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -2.2093    4.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620   -1.9568    4.4999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3352   -1.6463    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810   -4.1611   -2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1198   -5.6013   -4.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -0.8821    5.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -3.3455    5.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0111   -3.6333   -3.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3618   -3.2102   -2.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3030   -3.9228   -1.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9974   -4.9936   -4.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
619407

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
944

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgBEAIAAQAAQAAFwAAJAAPA4PQPgAAAAAAAAADAAAYAADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_CAS_NAME>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4<I>a</I>-(hydroxymethyl)-2,2,6<I>a</I>,6<I>b</I>,9,9,12<I>a</I>-heptamethyl-1,3,4,5,6,6<I>a</I>,7,8,8<I>a</I>,10,11,12,13,14<I>b</I>-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_NAME>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,6a,6b,9,9,12a-heptamethyl-4a-methylol-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6,10-pentol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O6/c1-25(2)14-17-16-8-9-19-27(5)12-11-20(32)26(3,4)18(27)10-13-28(19,6)29(16,7)22(34)24(36)30(17,15-31)23(35)21(25)33/h8,17-24,31-36H,9-15H2,1-7H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DZVVEETZRZUXLI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
506.36073931

>  <PUBCHEM_MOLECULAR_FORMULA>
C30H50O6

>  <PUBCHEM_MOLECULAR_WEIGHT>
506.7

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
121

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.36073931

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
12

>  <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>
16  1  3
10  28  3
11  17  3
14  24  3
15  32  3
20  2  3
26  3  3
27  4  3
31  5  3
7  22  3
8  19  3
9  25  3

$$$$
