(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

C20H29NO5 — CID 58077531

IUPAC(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
SMILESC[C@]12C(CC[C@@H]3[C@@H]1CC[C@]1(C)[C@@H](C(=O)O)CC[C@@H]31)NC(=O)CC2OC=O
InChIInChI=1S/C20H29NO5/c1-19-8-7-13-11(12(19)4-5-14(19)18(24)25)3-6-15-20(13,2)16(26-10-22)9-17(23)21-15/h10-16H,3-9H2,1-2H3,(H,21,23)(H,24,25)/t11-,12-,13-,14+,15?,16?,19-,20+/m0/s1
InChIKeyKSJBHXAZABXVOS-QTGRYUGKSA-N
MW363.45 g/mol
LogP2.36
Rot. Bonds3

About (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

(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 (PubChem CID 58077531) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58077531
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name(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
SMILESC[C@]12C(CC[C@@H]3[C@@H]1CC[C@]1(C)[C@@H](C(=O)O)CC[C@@H]31)NC(=O)CC2OC=O
InChIInChI=1S/C20H29NO5/c1-19-8-7-13-11(12(19)4-5-14(19)18(24)25)3-6-15-20(13,2)16(26-10-22)9-17(23)21-15/h10-16H,3-9H2,1-2H3,(H,21,23)(H,24,25)/t11-,12-,13-,14+,15?,16?,19-,20+/m0/s1
InChIKeyKSJBHXAZABXVOS-QTGRYUGKSA-N
XLogP2.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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,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
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
CID 66800691
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,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-carboxamide
CID 71221116
N,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-carboxamide
CID 23555874
[(1S,3aS,3bR,5aR,9aR,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]quinolin-1-yl] hydrogen carbonate
CID 69022399
phenyl (1R,3aS,3bS,5aR,9aR,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-1-carboxylate
CID 71502706
(9S)-2,17-dimethyl-5-oxopentacyclo[10.7.0.02,9.06,8.013,17]nonadec-3-ene-16-carboxylic acid
CID 163838791
(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 70568002
1-[(5R,8S,9S,10S,13S,14S,17S)-1,2-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 67244709
(1S,3aS,3bS,9aS,9bS,11aS)-1-acetyl-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[4,5-h]isochromen-7-one
CID 54004595

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C(CC[C@@H]3[C@@H]1CC[C@]1(C)[C@@H](C(=O)O)CC[C@@H]31)NC(=O)CC2OC=O.
What is the InChIKey of (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?
The InChIKey is KSJBHXAZABXVOS-QTGRYUGKSA-N. The full InChI is InChI=1S/C20H29NO5/c1-19-8-7-13-11(12(19)4-5-14(19)18(24)25)3-6-15-20(13,2)16(26-10-22)9-17(23)21-15/h10-16H,3-9H2,1-2H3,(H,21,23)(H,24,25)/t11-,12-,13-,14+,15?,16?,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 363.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58077531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).