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

C21H33NO2 — CID 54563184

IUPAC(1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-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]3C[C@H](C)[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H33NO2/c1-12-11-14-16-6-5-15(13(2)23)20(16,3)9-7-17(14)21(4)10-8-18(24)22-19(12)21/h12,14-17,19H,5-11H2,1-4H3,(H,22,24)/t12-,14-,15+,16-,17-,19+,20+,21+/m0/s1
InChIKeyZRZCFWFHCWOXMA-HVWRTUJTSA-N
MW331.50 g/mol
LogP3.96
Rot. Bonds1

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

(1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 54563184) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-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,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
PubChem CID54563184
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name(1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-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]3C[C@H](C)[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C21H33NO2/c1-12-11-14-16-6-5-15(13(2)23)20(16,3)9-7-17(14)21(4)10-8-18(24)22-19(12)21/h12,14-17,19H,5-11H2,1-4H3,(H,22,24)/t12-,14-,15+,16-,17-,19+,20+,21+/m0/s1
InChIKeyZRZCFWFHCWOXMA-HVWRTUJTSA-N
XLogP3.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-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

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CID 125035519
(5R,6R,8S,9S,10R,13S,14S,17S)-17-acetyl-5-hydroxy-6,10,13-trimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 99571516
(6R,8R,9R,10R,13R,14R,17R)-17-acetyl-6-fluoro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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17-acetyl-6-chloro-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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17-acetyl-10,13-dimethyl-6-sulfanyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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(8S,9S,10S,13S,14S,17S)-17-acetyl-10-hydroxy-13-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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1-[(3S,3aS,5bS,8R,9aR)-8-hydroxy-3a,5b-dimethyl-1,2,3,4,5,5a,6,7,8,9,9a,10,10a,10b-tetradecahydrocyclopenta[a]fluoren-3-yl]ethanone
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1-[(3S,5S,6R,8R,9S,10R,13S,14S,17S)-3,6-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 96844011

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-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,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (CID 54563184) is (1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-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,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-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,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-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]3C[C@H](C)[C@H]4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is ZRZCFWFHCWOXMA-HVWRTUJTSA-N. The full InChI is InChI=1S/C21H33NO2/c1-12-11-14-16-6-5-15(13(2)23)20(16,3)9-7-17(14)21(4)10-8-18(24)22-19(12)21/h12,14-17,19H,5-11H2,1-4H3,(H,22,24)/t12-,14-,15+,16-,17-,19+,20+,21+/m0/s1.
What are the key properties of (1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?
(1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-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 331.50 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5S,5aR,9aR,9bS,11aS)-1-acetyl-5,9a,11a-trimethyl-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 54563184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).