Mrv1652306031608052D          

 31 34  0  0  1  0            999 V2000
    1.2751   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3387    0.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5266    0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4220    0.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -0.9941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5977    0.0139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  1  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  1  0  0  0  0
 20  8  1  0  0  0  0
 21  3  1  6  0  0  0
 21 10  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22  4  1  6  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
 23 14  2  0  0  0  0
 24 16  2  0  0  0  0
 25 14  1  0  0  0  0
 20 25  1  6  0  0  0
 13 26  1  6  0  0  0
 15 27  1  1  0  0  0
 17 28  1  6  0  0  0
 18 29  1  1  0  0  0
 19 30  1  1  0  0  0
 20 31  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044340

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O3/c1-13-11-16(24)12-15-5-6-17-18-7-8-20(25-14(2)23)21(18,3)10-9-19(17)22(13,15)4/h13,15,17-20H,5-12H2,1-4H3/t13-,15-,17-,18-,19-,20-,21-,22-/m0/s1

> <INCHI_KEY>
ZWCXCOXAEJHAHA-FVFBOZGUSA-N

> <FORMULA>
C22H34O3

> <MOLECULAR_WEIGHT>
346.511

> <EXACT_MASS>
346.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
40.897613088176286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,3S,7S,10R,11S,14S,15S)-2,3,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl acetate

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.139402139333334

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.844632660313014

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
97.30319999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,7S,10R,11S,14S,15S)-2,3,15-trimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
17ß-hydroxy-1a-methyl-5-aandrostan-3-one acetate

> <CAS>
4062-46-8

$$$$