Mrv0541 02231218472D          

 29 32  0  0  1  0            999 V2000
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    8.9921   -3.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5990   -3.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0508   -6.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3567   -6.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231   -4.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6834   -5.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8473   -9.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5537   -9.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5053   -7.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0334   -8.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0000878

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)C1CCC2C3=CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24?,25?,26?,27-,28+/m0/s1

> <INCHI_KEY>
DNVPQKQSNYMLRS-KQYMERMZSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
49.94491095494317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
6.632406989000003

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.270805421445605

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3681497086596925

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
127.13169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5S,15R)-14-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0000878

> <GENERIC_NAME>
Ergosterol

> <SYNONYMS>
(22E)-Ergosta-5,7,22-trien-3-ol; (24R)-Ergosta-5,7,22-trien-3b-ol; (3beta)-Ergosta-5,7,22-trien-3-ol; (3beta,22E)-Ergosta-5,7,22-trien-3-ol; (3beta,2E)-Ergosta-5,7,22-trien-3-ol; 24-Methylcholesta-5,7,22-trien-3b-ol; 24-Methylcholesta-5,7,22-trien-3beta-ol; 24a-Methyl-22E-dehydrocholesterol; 24alpha-Methyl-22E-dehydrocholestero; 24R-Methylcholesta-5,7,22E-trien-3b-ol; 24R-Methylcholesta-5,7,22E-trien-3beta-ol; ergosta-5,7,22-trien-3-ol; Ergosterin; Ergosterol; Provitamine D2

$$$$