(9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one

C24H39NO3 — CID 170068519

IUPAC(9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCCC(O)C1CCC2C3CC=C4N(CC)C(=O)CC[C@]4(C)C3C(C)(O)C[C@]12C
InChIInChI=1S/C24H39NO3/c1-6-18(26)17-10-9-16-15-8-11-19-22(3,13-12-20(27)25(19)7-2)21(15)24(5,28)14-23(16,17)4/h11,15-18,21,26,28H,6-10,12-14H2,1-5H3/t15?,16?,17?,18?,21?,22-,23-,24?/m0/s1
InChIKeyBYJZXAWOGVPCAF-NMBAVCGOSA-N
MW389.58 g/mol
LogP4.11
Rot. Bonds3

About (9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one

(9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one (PubChem CID 170068519) has the molecular formula C24H39NO3 and a molecular weight of 389.58 g/mol. Its IUPAC name is (9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one
PubChem CID170068519
Molecular FormulaC24H39NO3
Molecular Weight389.58 g/mol
Exact Mass389.29
IUPAC Name(9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCCC(O)C1CCC2C3CC=C4N(CC)C(=O)CC[C@]4(C)C3C(C)(O)C[C@]12C
InChIInChI=1S/C24H39NO3/c1-6-18(26)17-10-9-16-15-8-11-19-22(3,13-12-20(27)25(19)7-2)21(15)24(5,28)14-23(16,17)4/h11,15-18,21,26,28H,6-10,12-14H2,1-5H3/t15?,16?,17?,18?,21?,22-,23-,24?/m0/s1
InChIKeyBYJZXAWOGVPCAF-NMBAVCGOSA-N
XLogP4.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.58
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(9aR,10S,11aS)-6-ethyl-10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one
CID 169018267
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-4-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 68794181
(3aS,3bS,9aR,9bS,11aS)-6-ethyl-9a,11a-dimethyl-1-pyridin-3-yl-3a,3b,4,8,9,9b,10,11-octahydro-3H-indeno[5,4-f]quinolin-7-one
CID 46205920
10-hydroxy-9a,10,11a-trimethyl-1-(2-methyl-1,3-dioxolan-2-yl)-2,3,3a,3b,4,6,8,9,9b,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 145003619
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-6-methoxy-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57212079
(1S,2R,11S,12S,15S,16S)-15-[(1R)-1-hydroxyethyl]-2,16-dimethyltetracyclo[9.7.0.02,8.012,16]octadec-8-en-5-one
CID 46837210
(1S,9aS,11aS)-6,9a,11a-trimethyl-1-(2-methyloxiran-2-yl)-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 16627237
(1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 92954774
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 3535786
11-hydroxy-10,11,13-trimethyl-17-prop-1-en-2-yl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
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(3aS,3bS,9aR,9bR,11aS)-N-tert-butyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67669154
(3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1,7-dione
CID 10063447

Frequently Asked Questions

What is the IUPAC name of (9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one (CID 170068519) is (9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one is CCC(O)C1CCC2C3CC=C4N(CC)C(=O)CC[C@]4(C)C3C(C)(O)C[C@]12C.
What is the InChIKey of (9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is BYJZXAWOGVPCAF-NMBAVCGOSA-N. The full InChI is InChI=1S/C24H39NO3/c1-6-18(26)17-10-9-16-15-8-11-19-22(3,13-12-20(27)25(19)7-2)21(15)24(5,28)14-23(16,17)4/h11,15-18,21,26,28H,6-10,12-14H2,1-5H3/t15?,16?,17?,18?,21?,22-,23-,24?/m0/s1.
What are the key properties of (9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one?
(9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 389.58 g/mol, XLogP of 4.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,10S,11aS)-6-ethyl-10-hydroxy-1-(1-hydroxypropyl)-9a,10,11a-trimethyl-1,2,3,3a,3b,4,8,9,9b,11-decahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 170068519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).