9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid

C13H18O4 — CID 11770512

IUPAC3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid
SMILESC[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)O
InChIInChI=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
InChIKeyPCCFNLPWOFTZPJ-RVBZMBCESA-N
MW238.28 g/mol
LogP0.40
Rot. Bonds3

About 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid

9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid (PubChem CID 11770512) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid.

Molecular Properties

Compound Name9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid
PubChem CID11770512
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid
SMILESC[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)O
InChIInChI=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
InChIKeyPCCFNLPWOFTZPJ-RVBZMBCESA-N
XLogP0.40
TPSA71.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity374

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid?
The IUPAC name of 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid (CID 11770512) is 3-[(3aS,4S,7aS)-7a-methyl-1,5-dioxo-2,3,3a,4,6,7-hexahydroinden-4-yl]propanoic acid.
What is the SMILES notation for 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid?
The canonical SMILES for 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid is C[C@]12CCC(=O)[C@H]([C@@H]1CCC2=O)CCC(=O)O.
What is the InChIKey of 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid?
The InChIKey is PCCFNLPWOFTZPJ-RVBZMBCESA-N. The full InChI is 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.
What are the key properties of 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid?
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid has a molecular weight of 238.28 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oic acid is sourced from PubChem (CID 11770512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).