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

C23H39NO2 — CID 18655912

IUPAC(1S,3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
SMILESCCCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C(CC)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H39NO2/c1-5-13-26-20-10-8-17-16-7-9-19-23(4,14-15(6-2)21(25)24-19)18(16)11-12-22(17,20)3/h15-20H,5-14H2,1-4H3,(H,24,25)/t15?,16-,17-,18-,19+,20-,22-,23+/m0/s1
InChIKeyCFTQGLMXHVVCRS-WKIFCLOPSA-N
MW361.57 g/mol
LogP4.94
Rot. Bonds4

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

(1S,3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 18655912) has the molecular formula C23H39NO2 and a molecular weight of 361.57 g/mol. Its IUPAC name is (1S,3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-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,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
PubChem CID18655912
Molecular FormulaC23H39NO2
Molecular Weight361.57 g/mol
Exact Mass361.30
IUPAC Name(1S,3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
SMILESCCCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C(CC)C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H39NO2/c1-5-13-26-20-10-8-17-16-7-9-19-23(4,14-15(6-2)21(25)24-19)18(16)11-12-22(17,20)3/h15-20H,5-14H2,1-4H3,(H,24,25)/t15?,16-,17-,18-,19+,20-,22-,23+/m0/s1
InChIKeyCFTQGLMXHVVCRS-WKIFCLOPSA-N
XLogP4.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-3,3a,3b,4,5,5a,6,8,9,9b,10,11-dodecahydro-2H-indeno[5,4-f]quinoline-1,7-dione
CID 18655915
2-[[(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]oxy]acetic acid
CID 86751697
(1S,3R,3aS,3bR,5aR,9aR,9bS,11aS)-3,9a,11a-trimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 15221162
(3S,5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3,17-dipropoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 11868816
ethyl 2-[[(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]oxy]acetate
CID 15838317
(8R,9R,10S,13S,14S)-17-heptoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 57309831
[(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
2-[[(3aS,3bR,9aR,9bR,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]oxy]-N-(4-acetylphenyl)acetamide
CID 57142844
(3S,5R,8S,9R,10S,13S,14R,17R)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 124911449
(3R,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3,17-dipropoxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
CID 99566267
(5S,8R,9S,10S,13S,14S,17S)-17-ethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 170413671
4-chloro-17-ethoxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 177352790

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-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,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (CID 18655912) is (1S,3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-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,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-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,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is CCCO[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C(CC)C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is CFTQGLMXHVVCRS-WKIFCLOPSA-N. The full InChI is InChI=1S/C23H39NO2/c1-5-13-26-20-10-8-17-16-7-9-19-23(4,14-15(6-2)21(25)24-19)18(16)11-12-22(17,20)3/h15-20H,5-14H2,1-4H3,(H,24,25)/t15?,16-,17-,18-,19+,20-,22-,23+/m0/s1.
What are the key properties of (1S,3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
(1S,3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-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 361.57 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bR,5aR,9aR,9bS,11aS)-8-ethyl-9a,11a-dimethyl-1-propoxy-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 18655912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).