(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

C19H29NO3 — CID 70396435

IUPAC(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
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)CC(C(=O)O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H29NO3/c1-18-8-3-4-12(18)11-5-6-15-19(2,13(11)7-9-18)14(17(22)23)10-16(21)20-15/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14?,15?,18-,19-/m0/s1
InChIKeyMEWVODLTIBCDBE-WMOQIZIBSA-N
MW319.44 g/mol
LogP3.21
Rot. Bonds1

About (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

(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 (PubChem CID 70396435) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70396435
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(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
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)CC(C(=O)O)[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H29NO3/c1-18-8-3-4-12(18)11-5-6-15-19(2,13(11)7-9-18)14(17(22)23)10-16(21)20-15/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14?,15?,18-,19-/m0/s1
InChIKeyMEWVODLTIBCDBE-WMOQIZIBSA-N
XLogP3.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

(3aS,3bS,5aR,9aS,9bS,11aS)-N-tert-butyl-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-carboxamide
CID 67898864
(1S,3aS,3bS,5aR,9aS,9bS,11aS)-9-carbamoyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 174661325
(3aS,3bS,9aR,9bR,11aS)-8-iodo-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid
CID 57110909
(1S,3aS,3bS,9aR,9bS,11aS)-9-formyloxy-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 58077531
(5R,8S,9S,10S,13S,14S)-1-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 23617081
(8S,9R,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-1-carboxylic acid
CID 57023741
(3R,5R,8S)-2,16-dimethyl-4-oxapentacyclo[9.7.0.02,8.03,5.012,16]octadecan-6-one
CID 45043806
(3aS,3bS,5aR,9aS,9bS,11aS)-9a,11a-dimethyl-7-oxo-N-propan-2-yl-N-(propan-2-ylcarbamoyl)spiro[2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8,2'-oxirane]-9-carboxamide
CID 22862492
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid
CID 57260426
(5R,8S,9S,10R,13S,14S)-10-(hydroxymethyl)-13-methyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 70614572
(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
(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 172679291

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)CC(C(=O)O)[C@]3(C)[C@H]1CC2.
What is the InChIKey of (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?
The InChIKey is MEWVODLTIBCDBE-WMOQIZIBSA-N. The full InChI is InChI=1S/C19H29NO3/c1-18-8-3-4-12(18)11-5-6-15-19(2,13(11)7-9-18)14(17(22)23)10-16(21)20-15/h11-15H,3-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14?,15?,18-,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 319.44 g/mol, XLogP of 3.21, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70396435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).