Mrv0541 08221314162D          

 27 30  0  0  1  0            999 V2000
    8.3557   -0.7991    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
    6.1708    1.0432    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
    5.3587    1.1884    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
    1.3367    0.1741    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
    2.9224    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
    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  0  0  0  0  0  0  0  0  0  0
    4.8269    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    0.7029    0.0000 C   0  0  2  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
    2.6708    0.2174    0.0000 C   0  0  1  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
    2.3905    0.9934    0.0000 C   0  0  2  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
    1.0596    1.6179    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
    4.5466    1.3336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1989   -0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5826   -0.6028    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
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  1  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  2  0  0  0  0
 14 11  1  0  0  0  0
 15  6  2  0  0  0  0
 15 13  1  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  5  1  0  0  0  0
 17 16  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
 20  2  1  6  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 12  2  0  0  0  0
 19 22  1  6  0  0  0
 23 12  1  0  0  0  0
 23 14  1  0  0  0  0
 16 24  1  1  0  0  0
 17 25  1  6  0  0  0
 18 26  1  1  0  0  0
 19 27  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM018605

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(OC(C)=O)=CC=C4[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-12(21)23-14-4-6-15-13(11-14)3-5-17-16(15)9-10-20(2)18(17)7-8-19(20)22/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1

> <INCHI_KEY>
FHXBMXJMKMWVRG-SLHNCBLASA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.4186

> <EXACT_MASS>
314.188194698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.661526111799695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14S,15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-5-yl acetate

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.656327624333334

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.37769223665565

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839971754433246

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
89.05619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
menoring

> <JCHEM_VEBER_RULE>
0

> <NAME>
Estradiol acetate

> <CAS>
4245-41-4

$$$$