Mrv1572004221606282D          

 31 34  0  0  1  0            999 V2000
    0.2424    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    1.3367    0.1741    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
    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
    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
    5.9193   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5435   -0.6539    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  1  0  0  0  0  0  0  0  0  0
    3.4830    0.0722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5660    0.9666    0.0000 C   0  0  2  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
    4.0148    0.7029    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  1  0  0  0  0  0  0  0  0  0
    1.3705    2.3821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0117   -1.2846    0.0000 O   0  0  0  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
    6.7314   -0.5086    0.0000 H   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
    0.7557    0.8111    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
    4.2951   -0.0730    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
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14  1  1  0  0  0  0
 15  2  1  0  0  0  0
 16  5  2  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 13  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
 19 14  1  6  0  0  0
 20  8  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  1  0  0  0  0
 21 18  1  0  0  0  0
 22  3  1  6  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23  4  1  6  0  0  0
 23 12  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 14  2  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 18 28  1  6  0  0  0
 19 29  1  1  0  0  0
 20 30  1  1  0  0  0
 21 31  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020159

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(C)=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O3/c1-14(24)19-7-8-20-18-6-5-16-13-17(26-15(2)25)9-11-22(16,3)21(18)10-12-23(19,20)4/h5,17-21H,6-13H2,1-4H3/t17-,18-,19+,20-,21-,22-,23+/m0/s1

> <INCHI_KEY>
CRRKVZVYZQXICQ-RJJCNJEVSA-N

> <FORMULA>
C23H34O3

> <MOLECULAR_WEIGHT>
358.522

> <EXACT_MASS>
358.250794955

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
42.47567205455617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,5S,10S,11S,14S,15S)-14-acetyl-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl acetate

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.022483863000001

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.403038799839706

> <JCHEM_PKA_STRONGEST_BASIC>
-6.844095470891735

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
102.90819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pregnenolone acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3beta-Acetoxy-5-pregnene-20-one

> <CAS>
1778-02-5

> <SYNONYMS>
Pregnenolone acetate

$$$$