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

C29H41NO6 — CID 70255760

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
SMILESCOc1cc(C2C[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)O)CC[C@H]5[C@@H]4CC[C@H]3N(C)C2=O)cc(OC)c1OC
InChIInChI=1S/C29H41NO6/c1-28-12-11-20-17(19(28)8-9-21(28)27(32)33)7-10-24-29(20,2)15-18(26(31)30(24)3)16-13-22(34-4)25(36-6)23(14-16)35-5/h13-14,17-21,24H,7-12,15H2,1-6H3,(H,32,33)/t17-,18?,19-,20-,21+,24+,28-,29+/m0/s1
InChIKeyKJURNJAMTSCFLX-MLGOJHOWSA-N
MW499.65 g/mol
LogP4.97
Rot. Bonds5

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

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid (PubChem CID 70255760) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
PubChem CID70255760
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid
SMILESCOc1cc(C2C[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)O)CC[C@H]5[C@@H]4CC[C@H]3N(C)C2=O)cc(OC)c1OC
InChIInChI=1S/C29H41NO6/c1-28-12-11-20-17(19(28)8-9-21(28)27(32)33)7-10-24-29(20,2)15-18(26(31)30(24)3)16-13-22(34-4)25(36-6)23(14-16)35-5/h13-14,17-21,24H,7-12,15H2,1-6H3,(H,32,33)/t17-,18?,19-,20-,21+,24+,28-,29+/m0/s1
InChIKeyKJURNJAMTSCFLX-MLGOJHOWSA-N
XLogP4.97
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid (CID 70255760) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid is COc1cc(C2C[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C(=O)O)CC[C@H]5[C@@H]4CC[C@H]3N(C)C2=O)cc(OC)c1OC.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
The InChIKey is KJURNJAMTSCFLX-MLGOJHOWSA-N. The full InChI is InChI=1S/C29H41NO6/c1-28-12-11-20-17(19(28)8-9-21(28)27(32)33)7-10-24-29(20,2)15-18(26(31)30(24)3)16-13-22(34-4)25(36-6)23(14-16)35-5/h13-14,17-21,24H,7-12,15H2,1-6H3,(H,32,33)/t17-,18?,19-,20-,21+,24+,28-,29+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid has a molecular weight of 499.65 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxylic acid is sourced from PubChem (CID 70255760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).