Mrv1652306031608032D          

 29 32  0  0  1  0            999 V2000
    1.4440   -2.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -2.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278   -3.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9246   -3.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4534   -0.9645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3806   -1.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  3  0  0  0  0
  6  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  5  1  0  0  0  0
 15 11  2  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20  2  1  1  0  0  0
 20 12  1  0  0  0  0
 20 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21  3  1  1  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 22  4  1  6  0  0  0
 22 10  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  1  0  0  0  0
 24 19  2  0  0  0  0
 22 25  1  1  0  0  0
 26 13  1  0  0  0  0
 16 27  1  1  0  0  0
 17 28  1  6  0  0  0
 18 29  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM044327

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(O)=C1/C[C@@]2(C)C(CC[C@@]3([H])[C@]4([H])CC[C@@](O)(C#C)[C@@]4(C)CC[C@]23[H])=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H28O3/c1-4-22(25)10-8-18-16-6-5-15-11-19(24)14(13-23)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,23,25H,5-10,12H2,2-3H3/b14-13-/t16-,17+,18+,20+,21+,22+/m1/s1

> <INCHI_KEY>
FYEOMZSZJFOTGQ-GXWGVVPNSA-N

> <FORMULA>
C22H28O3

> <MOLECULAR_WEIGHT>
340.463

> <EXACT_MASS>
340.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.72566946451093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,4Z,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-4-(hydroxymethylidene)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.378170235666667

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.594931942206475

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.836759040887607

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637333549461348

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
98.25519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4Z,10R,11S,14R,15S)-14-ethynyl-14-hydroxy-4-(hydroxymethylidene)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
17a-hydroxy-2-(hydroxymethylene)pregn-4-en-20-yn-3-one

> <CAS>
2787-02-2

$$$$