ChEBI
  Mrv0541 02241222272D          

 32 35  0  0  1  0            999 V2000
    6.9783   -8.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -8.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545   -9.4526    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9783   -9.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837   -9.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983   -9.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221   -9.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221   -8.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983   -8.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6837   -8.6189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3983   -7.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1221   -6.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275   -7.4096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8275   -8.2251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6155   -8.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0828   -7.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   -7.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8275   -6.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6837   -7.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6155   -6.3102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8551   -5.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3392   -5.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0447   -6.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7593   -5.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739   -6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4739   -7.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1795   -5.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410   -5.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8275   -9.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983   -9.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3300   -6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886   -9.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  1  0  0  0
  8 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 29  1  6  0  0  0
 11  9  1  0  0  0  0
 10  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 30  1  6  0  0  0
  7  8  2  0  0  0  0
  5 10  1  0  0  0  0
 10 19  1  1  0  0  0
  1 10  1  0  0  0  0
 16 17  1  0  0  0  0
 20 17  1  0  0  0  0
 17 31  1  6  0  0  0
 11 12  1  0  0  0  0
 16 15  1  0  0  0  0
  6  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  6  0  0  0
  2  1  1  0  0  0  0
 22 23  2  0  0  0  0
 24 23  1  0  0  0  0
  3  4  1  0  0  0  0
 25 24  1  0  0  0  0
 28 24  2  0  0  0  0
  3  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
  3 32  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00606

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(C)C(=C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O/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,3,11-17H2,1-2,4-6H3/b8-7+/t20-,22+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
SQFQJKZSFOZDJY-CVGLIYDESA-N

> <FORMULA>
C28H42O

> <MOLECULAR_WEIGHT>
394.6325

> <EXACT_MASS>
394.323565966

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
50.40834530020503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R,3E)-6-methyl-5-methylidenehept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
7.48

> <JCHEM_LOGP>
6.284761178000001

> <ALOGPS_LOGS>
-5.80

> <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>
126.90919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7,22,24(28)-ergostatetraenol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00606

> <GENERIC_NAME>
ergosta-5,7,22,24(28)-tetraen-3beta-ol

> <SYNONYMS>
(22E)-24-methylcholesta-5,7,22,24(24(1))-tetraen-3beta-ol; 5,7,22,24(28)-Ergostatetraenol; Ergosta-5,7,22,24(24(1))-tetraen-3beta-ol; Ergosta-5,7,22,24(241)-tetraen-3beta-ol; Ergosta-5,7,22,24(28)-tetraen-3beta-ol

$$$$