Mrv1652306031607272D          

 29 32  0  0  1  0            999 V2000
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3430   -2.3768    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0749   -0.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -0.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4385   -1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -0.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15 13  1  0  0  0  0
 16  5  1  0  0  0  0
 17  9  1  0  0  0  0
 18  7  1  0  0  0  0
 19 16  2  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  6  0  0  0
 20 11  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  6  0  0  0
 21 10  1  0  0  0  0
 21 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 12  2  0  0  0  0
 24 17  2  0  0  0  0
 25 12  1  0  0  0  0
 18 25  1  6  0  0  0
 13 26  1  6  0  0  0
 14 27  1  1  0  0  0
 15 28  1  1  0  0  0
 18 29  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043938

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(Cl)C(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14-,15-,18-,20+,21-/m0/s1

> <INCHI_KEY>
XYGMEFJSKQEBTO-KUJXMBTLSA-N

> <FORMULA>
C21H29ClO3

> <MOLECULAR_WEIGHT>
364.91

> <EXACT_MASS>
364.1805225

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.72216964366973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-6-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.195501024666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.30957650515861

> <JCHEM_PKA_STRONGEST_BASIC>
-6.242019815115108

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
98.37259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14S,15S)-6-chloro-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Clostebol acetate

> <CAS>
855-19-6

$$$$