(2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C26H37NO2S — CID 11532010

About (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 11532010) has the molecular formula C26H37NO2S and a molecular weight of 427.65 g/mol. Its IUPAC name is (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

• Compound Name: (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 11532010
• Molecular Formula: C26H37NO2S
• Molecular Weight: 427.65 g/mol
• Exact Mass: 427.25
• IUPAC Name: (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CC1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C[C@@H](S(=O)c4ccccc4)C[C@H]3C12
• InChI: InChI=1S/C26H37NO2S/c1-17-14-22-26(3,13-11-23(28)27(22)4)20-10-12-25(2)16-19(15-21(25)24(17)20)30(29)18-8-6-5-7-9-18/h5-9,17,19-22,24H,10-16H2,1-4H3/t17?,19-,20-,21-,22+,24?,25+,26+,30?/m0/s1
• InChIKey: MYHQGJREUHHHFP-WPWJPYKTSA-N
• XLogP: 5.27
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.65
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The IUPAC name of (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 11532010) is (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

What is the SMILES notation for (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The canonical SMILES for (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CC1C[C@H]2N(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C[C@@H](S(=O)c4ccccc4)C[C@H]3C12.

What is the InChIKey of (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

The InChIKey is MYHQGJREUHHHFP-WPWJPYKTSA-N. The full InChI is InChI=1S/C26H37NO2S/c1-17-14-22-26(3,13-11-23(28)27(22)4)20-10-12-25(2)16-19(15-21(25)24(17)20)30(29)18-8-6-5-7-9-18/h5-9,17,19-22,24H,10-16H2,1-4H3/t17?,19-,20-,21-,22+,24?,25+,26+,30?/m0/s1.

What are the key properties of (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?

(2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 427.65 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,4S,5aR,9aR,9bS,11aR)-2-(benzenesulfinyl)-4,6,9a,11a-tetramethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 11532010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).