(1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one

C20H33NO2 — CID 70180176

IUPAC(1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H33NO2/c1-12(22)14-5-6-15-13-4-7-17-20(3,11-9-18(23)21-17)16(13)8-10-19(14,15)2/h12-17,22H,4-11H2,1-3H3,(H,21,23)/t12?,13-,14+,15-,16-,17?,19+,20+/m0/s1
InChIKeyIIYVZKKCAQRVRZ-AHMRONFRSA-N
MW319.49 g/mol
LogP3.50
Rot. Bonds1

About (1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one

(1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 70180176) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is (1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
PubChem CID70180176
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name(1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
SMILESCC(O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C20H33NO2/c1-12(22)14-5-6-15-13-4-7-17-20(3,11-9-18(23)21-17)16(13)8-10-19(14,15)2/h12-17,22H,4-11H2,1-3H3,(H,21,23)/t12?,13-,14+,15-,16-,17?,19+,20+/m0/s1
InChIKeyIIYVZKKCAQRVRZ-AHMRONFRSA-N
XLogP3.50
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one 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 (1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (CID 70180176) is (1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is CC(O)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is IIYVZKKCAQRVRZ-AHMRONFRSA-N. The full InChI is InChI=1S/C20H33NO2/c1-12(22)14-5-6-15-13-4-7-17-20(3,11-9-18(23)21-17)16(13)8-10-19(14,15)2/h12-17,22H,4-11H2,1-3H3,(H,21,23)/t12?,13-,14+,15-,16-,17?,19+,20+/m0/s1.
What are the key properties of (1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
(1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 319.49 g/mol, XLogP of 3.50, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,9aR,9bS,11aS)-1-(1-hydroxyethyl)-9a,11a-dimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 70180176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).