(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid

C20H28F3NO4S — CID 57260426

IUPAC(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)O)(S(=O)C(F)(F)F)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C20H28F3NO4S/c1-17-8-3-4-12(17)11-5-6-14-18(2,13(11)7-9-17)10-19(16(26)27,15(25)24-14)29(28)20(21,22)23/h11-14H,3-10H2,1-2H3,(H,24,25)(H,26,27)/t11-,12-,13+,14?,17-,18+,19?,29?/m0/s1
InChIKeyFVNSIAGSUBWVPT-AGVXIZMJSA-N
MW435.51 g/mol
LogP3.60
Rot. Bonds2

About (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid (PubChem CID 57260426) has the molecular formula C20H28F3NO4S and a molecular weight of 435.51 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid.

Molecular Properties

Compound Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid
PubChem CID57260426
Molecular FormulaC20H28F3NO4S
Molecular Weight435.51 g/mol
Exact Mass435.17
IUPAC Name(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)O)(S(=O)C(F)(F)F)C[C@]3(C)[C@@H]1CC2
InChIInChI=1S/C20H28F3NO4S/c1-17-8-3-4-12(17)11-5-6-14-18(2,13(11)7-9-17)10-19(16(26)27,15(25)24-14)29(28)20(21,22)23/h11-14H,3-10H2,1-2H3,(H,24,25)(H,26,27)/t11-,12-,13+,14?,17-,18+,19?,29?/m0/s1
InChIKeyFVNSIAGSUBWVPT-AGVXIZMJSA-N
XLogP3.60
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid with MolForge

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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-8-iodo-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid
CID 57110909
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-8-silyloxy-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
CID 173319901
(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,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N-(2,4,4-trimethylpentan-2-yl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57325083
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-N',N'-diphenyl-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carbohydrazide
CID 57323884
(3aS,3bS,9aR,9bR,11aS)-N-(1-adamantyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinoline-8-carboxamide
CID 57227837
(3S,4R)-3-hydroxy-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4-carboxylic acid
CID 146035865
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-6-carboxylic acid
CID 151904028
(5R,8S,9S,10R,13S,14S)-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
CID 172679291
benzoic acid;(8S,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 174789546
(3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-indeno[5,4-f]quinoline-7-carbaldehyde
CID 174423417
(8S,9R,10R,13S,14S)-10,13-dimethyl-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-carboxylic acid
CID 57082459

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid?
The IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid (CID 57260426) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid.
What is the SMILES notation for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid?
The canonical SMILES for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid is C[C@@]12CCC[C@H]1[C@@H]1CCC3NC(=O)C(C(=O)O)(S(=O)C(F)(F)F)C[C@]3(C)[C@@H]1CC2.
What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid?
The InChIKey is FVNSIAGSUBWVPT-AGVXIZMJSA-N. The full InChI is InChI=1S/C20H28F3NO4S/c1-17-8-3-4-12(17)11-5-6-14-18(2,13(11)7-9-17)10-19(16(26)27,15(25)24-14)29(28)20(21,22)23/h11-14H,3-10H2,1-2H3,(H,24,25)(H,26,27)/t11-,12-,13+,14?,17-,18+,19?,29?/m0/s1.
What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid?
(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid has a molecular weight of 435.51 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-7-oxo-8-(trifluoromethylsulfinyl)-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-8-carboxylic acid is sourced from PubChem (CID 57260426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).