NMPC 487-7,8-Epoxylanostan-11-ol, 3-acetoxy (541562)
 OpenBabel01112401513D

 90 94  0  0  1  0  0  0  0  0999 V2000
    1.1749   -0.0619   -0.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3730   -0.7498   -0.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0626    3.6558   -2.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
>  <MOL Chiral Flag>
1

>  <PUBCHEM_COMPOUND_CID>
541562

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
881

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8OAAAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgAACAAAD1SggAICCAAABgAIAACQCAAAAAAAAAAAAAAAAAAAEAIAAAACQAAFAAAAAAHA4PwPgAAAAAAAAADAAAYQADAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[15-(1,5-dimethylhexyl)-12-hydroxy-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [12-hydroxy-6,6,10,14,18-pentamethyl-15-(6-methylheptan-2-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[12-hydroxy-6,6,10,14,18-pentamethyl-15-(6-methylheptan-2-yl)-2-oxapentacyclo[9.7.0.0<SUP>1,3</SUP>.0<SUP>5,10</SUP>.0<SUP>14,18</SUP>]octadecan-7-yl] acetate

>  <PUBCHEM_IUPAC_NAME>
[12-hydroxy-6,6,10,14,18-pentamethyl-15-(6-methylheptan-2-yl)-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6,6,10,14,18-pentamethyl-15-(6-methylheptan-2-yl)-12-oxidanyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [15-(1,5-dimethylhexyl)-12-hydroxy-6,6,10,14,18-pentamethyl-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadecan-7-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H54O4/c1-19(2)11-10-12-20(3)22-13-16-31(9)30(22,8)18-23(34)27-29(7)15-14-25(35-21(4)33)28(5,6)24(29)17-26-32(27,31)36-26/h19-20,22-27,34H,10-18H2,1-9H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FRTKIPFUELVLHQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
8.2

>  <PUBCHEM_EXACT_MASS>
502.40221020

>  <PUBCHEM_MOLECULAR_FORMULA>
C32H54O4

>  <PUBCHEM_MOLECULAR_WEIGHT>
502.8

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCCC(C)C1CCC2(C1(CC(C3C24C(O4)CC5C3(CCC(C5(C)C)OC(=O)C)C)O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCCC(C)C1CCC2(C1(CC(C3C24C(O4)CC5C3(CCC(C5(C)C)OC(=O)C)C)O)C)C

>  <PUBCHEM_CACTVS_TPSA>
59.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
502.40221020

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
36

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
11

>  <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  22  3
11  12  3
14  17  3
13  2  3
23  29  3
24  3  3
5  8  3
6  20  3
7  13  3
8  12  3
9  21  3

$$$$
