(3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid

C20H31NO3 — CID 57285128

IUPAC(3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid
SMILESCC1CC2NC(=O)C(C(=O)O)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C20H31NO3/c1-11-9-15-20(3,10-12(18(23)24)17(22)21-15)14-6-8-19(2)7-4-5-13(19)16(11)14/h11-16H,4-10H2,1-3H3,(H,21,22)(H,23,24)/t11?,12?,13-,14+,15?,16-,19-,20+/m0/s1
InChIKeyKHTCRNYFWQVRGA-WEYKPRADSA-N
MW333.47 g/mol
LogP3.45
Rot. Bonds1

About (3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid

(3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid (PubChem CID 57285128) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid
PubChem CID57285128
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid
SMILESCC1CC2NC(=O)C(C(=O)O)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@H]12
InChIInChI=1S/C20H31NO3/c1-11-9-15-20(3,10-12(18(23)24)17(22)21-15)14-6-8-19(2)7-4-5-13(19)16(11)14/h11-16H,4-10H2,1-3H3,(H,21,22)(H,23,24)/t11?,12?,13-,14+,15?,16-,19-,20+/m0/s1
InChIKeyKHTCRNYFWQVRGA-WEYKPRADSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-8-hydroxy-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57180848
2-hydroxy-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 22133533
(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57227837
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide
CID 57323884
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57325083
(3aS,3bS,9aR,9bR,11aS)-N-(4-cyanophenyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57062634
(4S,5aR,9aR,11aS)-4,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,7,8,9,9b,10,11-tetradecahydroindeno[5,4-f]chromen-7-ol
CID 163765408
N-[(3aS,3bS,9aR,9bR,11aS)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-ylidene]hydroxylamine
CID 56997885
methyl (1S,3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylate
CID 57027346
(3aS,3bS,4S,5aR,9aR,9bS,11aS)-N-(1-hydroxy-2-methylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-4-carboxamide
CID 70422275
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-8-silyloxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 173319901
(3aS,3bS,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-9-carboxylic acid
CID 70396435

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid (CID 57285128) is (3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid is CC1CC2NC(=O)C(C(=O)O)C[C@]2(C)[C@@H]2CC[C@]3(C)CCC[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid?
The InChIKey is KHTCRNYFWQVRGA-WEYKPRADSA-N. The full InChI is InChI=1S/C20H31NO3/c1-11-9-15-20(3,10-12(18(23)24)17(22)21-15)14-6-8-19(2)7-4-5-13(19)16(11)14/h11-16H,4-10H2,1-3H3,(H,21,22)(H,23,24)/t11?,12?,13-,14+,15?,16-,19-,20+/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid?
(3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid has a molecular weight of 333.47 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-4,9a,11a-trimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxylic acid is sourced from PubChem (CID 57285128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).