1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate

C25H41NO3 — CID 70181114

About 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate

1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate (PubChem CID 70181114) has the molecular formula C25H41NO3 and a molecular weight of 403.61 g/mol. Its IUPAC name is 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate
• PubChem CID: 70181114
• Molecular Formula: C25H41NO3
• Molecular Weight: 403.61 g/mol
• Exact Mass: 403.31
• IUPAC Name: 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate
• SMILES: CC(OC(=O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C25H41NO3/c1-15(29-22(28)23(2,3)4)17-8-9-18-16-7-10-20-25(6,14-12-21(27)26-20)19(16)11-13-24(17,18)5/h15-20H,7-14H2,1-6H3,(H,26,27)/t15?,16-,17+,18-,19-,20?,24+,25+/m0/s1
• InChIKey: YDDLOIFOKONYIU-SMBYZCPKSA-N
• XLogP: 5.10
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate?

The IUPAC name of 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate (CID 70181114) is 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate.

What is the SMILES notation for 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate?

The canonical SMILES for 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate?

The InChIKey is YDDLOIFOKONYIU-SMBYZCPKSA-N. The full InChI is InChI=1S/C25H41NO3/c1-15(29-22(28)23(2,3)4)17-8-9-18-16-7-10-20-25(6,14-12-21(27)26-20)19(16)11-13-24(17,18)5/h15-20H,7-14H2,1-6H3,(H,26,27)/t15?,16-,17+,18-,19-,20?,24+,25+/m0/s1.

What are the key properties of 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate?

1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate has a molecular weight of 403.61 g/mol, XLogP of 5.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3aS,3bS,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]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 70181114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).