Mrv1652309102020032D          

 33 36  0  0  0  0            999 V2000
 9999.976210001.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9999.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6978 9997.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9998.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9762 9998.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8391 9997.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1253 9999.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4108 9998.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.1253 9997.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8398 9998.1517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9997.8398 9998.9768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.264210000.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.549710000.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5497 9999.3973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2642 9998.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5515 9997.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2660 9998.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.978710000.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.9787 9999.3974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7633 9999.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.2482 9999.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.763310000.4774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.763310001.3024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.479010001.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.049710001.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.192610001.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908310001.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624010001.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.908310002.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.337610001.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.624010000.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.479010000.8899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
  9  3  1  1  0  0  0
 12  2  1  1  0  0  0
 11 17  1  0  0  0  0
 11  6  1  6  0  0  0
 15  4  1  6  0  0  0
 15 12  1  0  0  0  0
 18 16  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 16 20  1  0  0  0  0
 20  5  1  6  0  0  0
 13 19  1  0  0  0  0
 19  1  1  1  0  0  0
M  END
> <DATABASE_ID>
YMDB00540

> <DATABASE_NAME>
YMDB

> <SMILES>
[H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])C[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/C28H46O/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/h10,18,20-22,24-26,29H,3,7-9,11-17H2,1-2,4-6H3/t20-,21+,22+,24-,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
BTCAEOLDEYPGGE-JVAZTMFWSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
51.52621047885624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.16

> <JCHEM_LOGP>
7.052262316

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.361777845540015

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3283583703607977

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
124.94259999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.24e-04 g/l

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

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00540

> <GENERIC_NAME>
episterol

> <SYNONYMS>
(3beta,5alpha)-ergosta-7,24(28)-dien-3-ol; ergosta-7,24(28)-dien-3-ol

$$$$