Mrv0541 02241212162D          

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   -4.6038   -0.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4604   -0.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4604   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7459   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2468   -0.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3182   -2.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023713

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC3C4CCC([C@H](C)[C@@H](O)[C@H](O)C(=C)C(C)(C)C)[C@@]4(C)CCC3[C@@]1(C)C[C@@H](O)[C@@H](O)C2

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O4/c1-16(25(32)26(33)17(2)27(3,4)5)20-10-11-21-19-9-8-18-14-23(30)24(31)15-29(18,7)22(19)12-13-28(20,21)6/h16,18-26,30-33H,2,8-15H2,1,3-7H3/t16-,18-,19?,20?,21?,22?,23-,24+,25+,26+,28+,29-/m0/s1

> <INCHI_KEY>
LCHQVKGTAJHVHI-DPRYMOCKSA-N

> <FORMULA>
C29H50O4

> <MOLECULAR_WEIGHT>
462.7049

> <EXACT_MASS>
462.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.585924551640844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5S,7S,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.455224366333333

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.977958282230794

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.304284161848507

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148853305169803

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
132.7292

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5S,7S,15S)-14-[(2S,3R,4R)-3,4-dihydroxy-6,6-dimethyl-5-methylideneheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Deoxo-25-methyldolichosterone

$$$$