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CAS 1944-63-4
PharmaCompass
CAS 1944-63-4
Also known as: 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid, 1944-63-4, 3-[(3as,4s,7as)-7a-methyl-1,5-dioxooctahydro-1h-inden-4-yl]propanoic acid, Chebi:63741, Ctk0h1704, Dtxsid20472225
Molecular Formula
C13H18O4
Molecular Weight
238.283  g/mol
InChI Key
PCCFNLPWOFTZPJ-RVBZMBCESA-N

1 2D Structure

CAS 1944-63-4

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid
2.1.2 InChI
InChI=1S/C13H18O4/c1-13-7-6-10(14)8(2-5-12(16)17)9(13)3-4-11(13)15/h8-9H,2-7H2,1H3,(H,16,17)/t8-,9-,13-/m0/s1
2.1.3 InChI Key
PCCFNLPWOFTZPJ-RVBZMBCESA-N
2.1.4 Canonical SMILES
CC12CCC(=O)C(C1CCC2=O)CCC(=O)O
2.1.5 Isomeric SMILES
C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 9,17-dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic Acid

2. 1944-63-4

3. 3-[(3as,4s,7as)-7a-methyl-1,5-dioxooctahydro-1h-inden-4-yl]propanoic Acid

4. Chebi:63741

5. Ctk0h1704

6. Dtxsid20472225

7. Zinc34783067

8. C20199

9. (3aalpha)-1,5-dioxo-7abeta-methylhydrindane-4alpha-propionic Acid

10. 1h-indene-4-propanoicacid, Octahydro-7a-methyl-1,5-dioxo-, (3as,4s,7as)-

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 238.283 g/mol
Molecular Formula C13H18O4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass238.121 g/mol
Monoisotopic Mass238.121 g/mol
Topological Polar Surface Area71.4 A^2
Heavy Atom Count17
Formal Charge0
Complexity374
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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