Mrv1652306031606462D          

 30 34  0  0  1  0            999 V2000
    4.5466    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5754   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7633   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1708    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3587    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295    1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4511    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6708    0.2174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3905    0.9934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8051    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2632    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271    1.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    0.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  9  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16  6  1  0  0  0  0
 16 14  1  0  0  0  0
 17  5  1  0  0  0  0
 18  7  1  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 19 17  1  0  0  0  0
 20  1  1  6  0  0  0
 20  9  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21  2  1  6  0  0  0
 21 10  1  0  0  0  0
 21 19  1  0  0  0  0
 22  3  1  0  0  0  0
 23 11  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  6  0  0  0
 24 16  2  0  0  0  0
 23 25  1  1  0  0  0
 26 12  1  0  0  0  0
 26 22  1  0  0  0  0
 27 13  1  0  0  0  0
 27 22  1  0  0  0  0
 17 28  1  6  0  0  0
 18 29  1  1  0  0  0
 19 30  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM043256

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@](O)(C3(C)OCCO3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O4/c1-20-9-6-16(24)14-15(20)4-5-17-18(20)7-10-21(2)19(17)8-11-23(21,25)22(3)26-12-13-27-22/h4-6,9,14,17-19,25H,7-8,10-13H2,1-3H3/t17-,18+,19+,20+,21+,23-/m1/s1

> <INCHI_KEY>
BJXCYYNRXOKYPB-ZFBQMQJZSA-N

> <FORMULA>
C23H30O4

> <MOLECULAR_WEIGHT>
370.489

> <EXACT_MASS>
370.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.35355105522408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
3.233558680333333

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.648353646357002

> <JCHEM_PKA_STRONGEST_BASIC>
-3.827410115083448

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
106.40669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-(2-methyl-1,3-dioxolan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6,8-trien-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
20,20-Ethylenedioxy-17-hydroxy-1,4,6-pregnatrien-3-one

> <CAS>
93771-36-9

$$$$