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estradiol

estradiol

CAS: 50-28-2

Formula: C18H24O2

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

IUPAC: (1S,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

InChI: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m0/s1

Composition: C (79.37%), H (8.88%), O (11.75%)

Molar Mass: 272.388

Atom Count: 44

Heavy Atom Count: 20

Properties
Properties
Common Names 17b-oestradiol; D-estradiol; D-oestradiol; Vivelle-DOT; cis-estradiol; cis-oestradiol; dihydrofollicular hormone; dihydrofolliculin; dihydroxyesterin; dihydroxyestrin; dihydroxyoestrin; estrace; estradiol; estradiol (medication); estradiol-17β; oestradiol; β-estradiol; 雌二醇
Aromatic Ring Count 1
Asymmetric Atom Count 5
Exact Mass 272.177630013
Formal Charge 0
FSP3 0.67
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 2
InChIKey VOXZDWNPVJITMN-ZBRFXRBCSA-N
Lipinski's Rule of Five 1
Molar Refractivity 79.9
Topological Polar Surface Area 40.46
Polarizability 31.31
Ring Count 4
Rotatable Bond Count 0

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