6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H44N2O9 — CID 172643066

About 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 172643066) has the molecular formula C29H44N2O9 and a molecular weight of 564.68 g/mol. Its IUPAC name is 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 172643066
• Molecular Formula: C29H44N2O9
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.30
• IUPAC Name: 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)(COC1OC(C(=O)O)C(O)C(O)C1O)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C
• InChI: InChI=1S/C29H44N2O9/c1-27(2,13-39-26-22(35)20(33)21(34)23(40-26)25(37)38)31-24(36)17-7-6-15-14-5-8-18-29(4,12-10-19(32)30-18)16(14)9-11-28(15,17)3/h10,12,14-18,20-23,26,33-35H,5-9,11,13H2,1-4H3,(H,30,32)(H,31,36)(H,37,38)
• InChIKey: UWPZOBPHWVTPQC-UHFFFAOYSA-N
• XLogP: 0.70
• TPSA: 174.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 172643066) is 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)(COC1OC(C(=O)O)C(O)C(O)C1O)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C.

What is the InChIKey of 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is UWPZOBPHWVTPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O9/c1-27(2,13-39-26-22(35)20(33)21(34)23(40-26)25(37)38)31-24(36)17-7-6-15-14-5-8-18-29(4,12-10-19(32)30-18)16(14)9-11-28(15,17)3/h10,12,14-18,20-23,26,33-35H,5-9,11,13H2,1-4H3,(H,30,32)(H,31,36)(H,37,38).

What are the key properties of 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 564.68 g/mol, XLogP of 0.70, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carbonyl)amino]-2-methylpropoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 172643066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).