Mrv0541 02241212362D          

 30 33  0  0  0  0            999 V2000
   -3.6647   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647   -1.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -0.6561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2358   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -1.8936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5213   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    0.5814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8069   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0937   -1.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503    0.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    1.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221    2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.8189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3365    1.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    2.2314    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7655    1.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799    2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    0.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    2.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -2.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510    3.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  7  6  1  0  0  0  0
  6 19  1  1  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 28  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
  8 29  1  1  0  0  0
 24 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM026152

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)[C@H](C)CC[C@@H](C)C1CCC2C3C[C@@H](O)C4=CC(=O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24,26,30H,7-14,16H2,1-6H3/t18-,19-,21?,22?,23?,24?,26-,27-,28-/m1/s1

> <INCHI_KEY>
GDTCMKSKBJMNJH-BNPHSUEZSA-N

> <FORMULA>
C28H46O2

> <MOLECULAR_WEIGHT>
414.6636

> <EXACT_MASS>
414.349780716

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
51.85080965473859

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,8R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
5.81

> <JCHEM_LOGP>
6.736343008

> <ALOGPS_LOGS>
-6.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.593215893531458

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.545774218733683

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9974734176394477

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
125.62919999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.70e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,8R,15R)-14-[(2R,5R)-5,6-dimethylheptan-2-yl]-8-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
6beta-Hydroxycampest-4-ene-3-one

$$$$