Mrv1652309042000332D          

 32 35  0  0  0  0            999 V2000
   -3.8980    3.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6219    2.6970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8980    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    3.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1924    3.5309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4778    4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    4.7405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0482    3.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2600    3.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071    4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    4.9879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0482    5.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1924    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    5.8401    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0206    6.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637    6.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840    6.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    5.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989    5.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    6.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657    7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    3.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778    3.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    5.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880    2.3576    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  1  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>
YMDB00605

> <DATABASE_NAME>
YMDB

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

> <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/h9-10,18,20,22,24-26,29H,3,7-8,11-17H2,1-2,4-6H3/t20-,22+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
ZEPNVCGPJXYABB-LOIOQLKMSA-N

> <FORMULA>
C28H44O

> <MOLECULAR_WEIGHT>
396.6484

> <EXACT_MASS>
396.33921603

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70033144092925

> <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)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <ALOGPS_LOGP>
7.64

> <JCHEM_LOGP>
6.646682834666668

> <ALOGPS_LOGS>
-5.82

> <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>
125.79259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,11R,14R,15R)-2,15-dimethyl-14-[(2R)-6-methyl-5-methylideneheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-7,9-dien-5-ol

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00605

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

> <SYNONYMS>
Campesta-7,24(28)-dien-3beta-ol; Ergosta-5,7,24(28)-trien-3beta-ol

$$$$