1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;phosphoric acid

2.1.2 InChI

InChI=1S/C18H24O2.H3O4P/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;1-5(2,3)4/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3;(H3,1,2,3,4)/t14-,15-,16+,17+,18+;/m1./s1

2.1.3 InChI Key

DGPHKOYFSODERC-CMZLOHJFSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O.OP(=O)(O)O

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O.OP(=O)(O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl152688

2. Dtxsid201009148

3. 9009-22-7

4. (8r,9s,13s,14s,17s)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;phosphoric Acid

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₇O₆P
Molecular Weight	370.4 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	370.15452557 g/mol
Monoisotopic Mass	370.15452557 g/mol
Topological Polar Surface Area	118 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	431
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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