146158953
  -OEChem-09302100062D

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   10.1384    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
146158953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAGAAAAYAAAAAwYMAABgAAAGDAAAAAGgAACAAADxSggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAADAAAYAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,3R,12S,16R)-15-(1,5-dimethylhex-4-enyl)-7,7,12,16-tetramethyl-pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,3<I>R</I>,12<I>S</I>,16<I>R</I>)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.0<SUP>1,3</SUP>.0<SUP>3,8</SUP>.0<SUP>12,16</SUP>]octadecan-6-ol

> <PUBCHEM_IUPAC_NAME>
(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,3R,12S,16R)-7,7,12,16-tetramethyl-15-(6-methylhept-5-en-2-yl)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,3R,12S,16R)-15-(1,5-dimethylhex-4-enyl)-7,7,12,16-tetramethyl-pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21?,22?,23?,24?,25?,27-,28+,29-,30+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ONQRKEUAIJMULO-XBTNURLJSA-N

> <PUBCHEM_XLOGP3_AA>
9.8

> <PUBCHEM_EXACT_MASS>
426.386166214

> <PUBCHEM_MOLECULAR_FORMULA>
C30H50O

> <PUBCHEM_MOLECULAR_WEIGHT>
426.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CCC=C(C)C)C1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CCC(C5(C)C)O)C)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.386166214

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
18  1  3
15  19  3
2  4  5
22  26  3
3  4  5
5  11  3
6  12  3
7  20  6
9  21  5

$$$$
