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
    0.2381   -0.1473    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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    0.9092    1.3600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3269    0.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM023712

> <DATABASE_NAME>
chemdb

> <SMILES>
C\C=C(/C(C)C)[C@@H](O)[C@H](O)[C@@H](C)C1CCC2C3CC[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C29H50O4/c1-7-19(16(2)3)27(33)26(32)17(4)21-10-11-22-20-9-8-18-14-24(30)25(31)15-29(18,6)23(20)12-13-28(21,22)5/h7,16-18,20-27,30-33H,8-15H2,1-6H3/b19-7+/t17-,18-,20?,21?,22?,23?,24-,25+,26+,27+,28+,29-/m0/s1

> <INCHI_KEY>
GQSRIBUSVVSLSQ-AVVHWGPOSA-N

> <FORMULA>
C29H50O4

> <MOLECULAR_WEIGHT>
462.7049

> <EXACT_MASS>
462.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
55.49426144055877

> <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,5E)-3,4-dihydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-4,5-diol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.541812241000001

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.977235929877835

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.302440082079364

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148853305169803

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
133.92759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
6-Deoxo-28-homo-dolichosterone

$$$$