Mrv1652309152018252D          

 24 27  0  0  0  0            999 V2000
10001.078110001.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.8009 9998.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.364510000.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6525 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0781 9998.9603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2277 9999.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5133 9999.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5133 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 9998.9386 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6531 9998.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3676 9998.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.365610001.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.651110000.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6511 9999.7870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3656 9999.3746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.864810000.8671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.080210000.6121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.0801 9999.7871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8648 9999.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.349610000.1996    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.119710001.6517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.174610000.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM003747

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1

> <INCHI_KEY>
PROQIPRRNZUXQM-ZXXIGWHRSA-N

> <FORMULA>
C18H24O3

> <MOLECULAR_WEIGHT>
288.3814

> <EXACT_MASS>
288.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08429086433415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.6705977213333343

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.6240954646046

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326834303487214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.2662

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,13,14-triol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4790

> <NAME>
Estriol

> <CAS>
50-27-1

> <SYNONYMS>
(16alpha,17beta)-Estra-1,3,5(10)-triene-3,16,17-triol; (16α,17β)-estra-1,3,5(10)-triene-3,16,17-triol; (1S,10R,11S,13R,14R,15S)-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-5,13,14-triol; 1,3,5(10)-Estratriene-3,16-alpha,17beta-triol; 13b-Methyl-1,3,5(10)-gonatriene-3,16a,17b-triol; 16-alpha,17-beta-Estriol; 16-alpha,17-beta-Oestriol; 16-alpha-Hydroxyestradiol; 16a,17b-Estriol; 16a-Estriol; 16a-Hydroxyestradiol; 16alpha,17beta-Estriol; 16alpha,17beta-Oestriol; 16alpha-Hydroxy-17beta-estradiol; 16alpha-Hydroxyestradiol; 16alpha-Hydroxyoestradiol; 16α-hydroxyestradiol; 3,16a,17b-Estriol; 3,16a,17b-Trihydroxyestra-1,3,5(10)-triene; 3,16alpha,17beta-Trihydroxy-1,3,5(10)-estratriene; 3,16alpha,17beta-Trihydroxy-delta(1,3,5)-estratriene; 3,16alpha,17beta-Trihydroxyestra-1,3,5(10)-triene; Aacifemine; Colpoestriol; Colpogyn; Colpovister; Destriol; Deuslon A; Deuslon-A; Estra-1,3,5(10)-triene-3,16a,17b-triol; Estratriol; Estriel; Follicular hormone hydrate; Gynasan; Hemostyptanon; Holin V; Hormomed; Incurin; Klimax E; Klimoral; Oekolp; Oestratriol; Oestriol; Oestriolum; Orestin; Orgastyptin; Ortho-Gynest; Ovesterin; Ovestin; Ovestinon; Ovestrion; Ovo-Vinces; Synapause E; Theelol; Tridestrin; Trihydroxyestrin; Triovex

> <TYPES>
Organic Compound; Drug; Food Toxin; Metabolite; Animal Toxin; Natural Compound

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