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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 3597-45-3, 81738132xu, (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic acid, Cortienicacid, Unii-81738132xu, Schembl1626382

Molecular Formula

C₂₀H₂₈O₅

Molecular Weight

348.4 g/mol

InChI Key

XNZSRYSTBKQWGZ-XLXYOEISSA-N

FDA UNII

81738132XU

1 2D Structure

Cortienic Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid

2.1.2 InChI

InChI=1S/C20H28O5/c1-18-7-5-12(21)9-11(18)3-4-13-14-6-8-20(25,17(23)24)19(14,2)10-15(22)16(13)18/h9,13-16,22,25H,3-8,10H2,1-2H3,(H,23,24)/t13-,14-,15-,16+,18-,19-,20-/m0/s1

2.1.3 InChI Key

XNZSRYSTBKQWGZ-XLXYOEISSA-N

2.1.4 Canonical SMILES

CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)O)O)C)O

2.1.5 Isomeric SMILES

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)O)O)C)O

2.2 Other Identifiers

2.2.1 UNII

81738132XU

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cortienic Acid, (11alpha,17alpha)-isomer

2.3.2 Depositor-Supplied Synonyms

1. 3597-45-3

2. 81738132xu

3. (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic Acid

4. Cortienicacid

5. Unii-81738132xu

6. Schembl1626382

7. Q27269221

8. 11.beta.,17.alpha.-dihydroxy-17.beta.-carboxyandrost-4-en-3-one

9. 17.beta.-carboxy-11.beta.,17.alpha.-dihydroxy-4-androsten-3-one

10. 11.beta.,17-dihydroxy-3-oxo-androst-4-ene-17.beta.-carboxylic Acid

11. 11.beta.,17.alpha.-dihydroxyandrost-4-en-3-one-17.beta.-carboxylic Acid

12. Androst-4-en-17-carboxylic Acid, 11,17-dihydroxy-3-3-oxo,(11beta,17alpha)

13. Androst-4-ene-17-carboxylic Acid, 11,17-dihydroxy-3-oxo-, (11.beta.,17.alpha.)-

14. Androst-4-ene-17.beta.-carboxylic Acid, 11.beta.,17-dihydroxy-3-oxo-

15. (8s,9s,10r,11s,13s,14s,17r)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthrene-17-carboxylic Acid

2.4 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₈O₅
Molecular Weight	348.4 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	348.19367399 g/mol
Monoisotopic Mass	348.19367399 g/mol
Topological Polar Surface Area	94.8 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	669
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1