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Suanfarma Suanfarma

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Technical details about Polyestradiol Phosphate, learn more about the structure, uses, toxicity, action, side effects and more

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2D Structure
1. Also known as: Schembl152688, Dtxsid201009148, 9009-22-7, (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
Molecular Formula
C18H27O6P
Molecular Weight
370.4  g/mol
InChI Key
DGPHKOYFSODERC-CMZLOHJFSA-N

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 Weight 370.4 g/mol
Molecular Formula C18H27O6P
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass370.15452557 g/mol
Monoisotopic Mass370.15452557 g/mol
Topological Polar Surface Area118 Ų
Heavy Atom Count25
Formal Charge0
Complexity431
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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