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

C27H39NO4 — CID 70255816

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

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 70255816) has the molecular formula C27H39NO4 and a molecular weight of 441.61 g/mol. Its IUPAC name is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-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: (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
• PubChem CID: 70255816
• Molecular Formula: C27H39NO4
• Molecular Weight: 441.61 g/mol
• Exact Mass: 441.29
• IUPAC Name: (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one
• SMILES: COc1cc(C2CC[C@H]3[C@@H]4CCC5NC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc(OC)c1OC
• InChI: InChI=1S/C27H39NO4/c1-26-12-10-20-17(6-9-23-27(20,2)13-11-24(29)28-23)19(26)8-7-18(26)16-14-21(30-3)25(32-5)22(15-16)31-4/h14-15,17-20,23H,6-13H2,1-5H3,(H,28,29)/t17-,18?,19-,20+,23?,26+,27+/m0/s1
• InChIKey: HLLYEDLXDNVUGR-MDLPSGGPSA-N
• XLogP: 5.32
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.61
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-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 (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one (CID 70255816) is (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-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 (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-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 (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one is COc1cc(C2CC[C@H]3[C@@H]4CCC5NC(=O)CC[C@]5(C)[C@@H]4CC[C@]23C)cc(OC)c1OC.

What is the InChIKey of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?

The InChIKey is HLLYEDLXDNVUGR-MDLPSGGPSA-N. The full InChI is InChI=1S/C27H39NO4/c1-26-12-10-20-17(6-9-23-27(20,2)13-11-24(29)28-23)19(26)8-7-18(26)16-14-21(30-3)25(32-5)22(15-16)31-4/h14-15,17-20,23H,6-13H2,1-5H3,(H,28,29)/t17-,18?,19-,20+,23?,26+,27+/m0/s1.

What are the key properties of (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-1,2,3,3a,3b,4,5,5a,6,8,9,9b,10,11-tetradecahydroindeno[5,4-f]quinolin-7-one?

(3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-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 441.61 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,9aR,9bR,11aS)-9a,11a-dimethyl-1-(3,4,5-trimethoxyphenyl)-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 70255816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).