Mrv1652305271900202D          

 26 29  0  0  0  0            999 V2000
    7.7254    1.5548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3626   -1.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    0.5185    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8116   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0971   -0.7188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5921    0.7699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0971    0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5921   -0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0734    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1102   -1.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8116    1.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6321   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696   -2.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2602    0.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -0.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -2.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855   -0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -1.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0774    1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    0.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3827   -0.3064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3762   -1.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988   -1.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  1  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 21  3  0  0  0  0
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 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
  5 23  1  0  0  0  0
 23  9  1  0  0  0  0
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 23 24  1  6  0  0  0
  4 25  1  6  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4791

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O2/c1-4-21(22)12-10-19-18-7-5-14-13-15(23-3)6-8-16(14)17(18)9-11-20(19,21)2/h1,6,8,13,17-19,22H,5,7,9-12H2,2-3H3/t17-,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
IMSSROKUHAOUJS-MJCUULBUSA-N

> <FORMULA>
C21H26O2

> <MOLECULAR_WEIGHT>
310.4299

> <EXACT_MASS>
310.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.69513287062886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14R,15S)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-ol

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
4.043247144

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594918895355708

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6634785376158088

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
91.85679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,14R,15S)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-ol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4791

> <NAME>
Mestranol

> <CAS>
72-33-3

> <SYNONYMS>
(17a)-3-Methoxy-19-norpregna-1,3,5(10)-trien-20-yn-17-ol; (17b)-17-ethynyl-3-methoxyestra-1,3,5(10)-trien-17-ol; (17β)-17-Ethynyl-3-methoxyestra-1(10),2,4-trien-17-ol; (1S,10R,11S,14R,15S)-14-ethynyl-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol; (8R,9S,13S,14S,17R)-17-Ethinyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol; (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol; (8S,9S,13S,14S,17S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol; 17-Ethynyl-3-methoxy-1,3,5(10)-oestratien-17-β-ol; 17-Ethynylestradiol 3-methyl ether; 17a-Ethynyl-1,3,5(10)-estratriene-3,17b-diol 3-methyl ether; 17a-Ethynyl-3-methoxy-1,3,5(10)-estratrien-17b-ol; 17a-Ethynylestradiol 3-Methyl Ether; 3-Methoxy-19-nor-17α-pregna-1,3,5(10)-trien-20-yn-17-ol

> <TYPES>
Organic Compound; Ether; Drug; Metabolite; Synthetic Compound

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