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

C26H45NO2S — CID 22879788

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

(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 22879788) has the molecular formula C26H45NO2S and a molecular weight of 435.72 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-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: (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• PubChem CID: 22879788
• Molecular Formula: C26H45NO2S
• Molecular Weight: 435.72 g/mol
• Exact Mass: 435.32
• IUPAC Name: (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
• SMILES: CC(C)SCCCOCC1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C26H45NO2S/c1-18(2)30-16-6-15-29-17-19-7-9-21-20-8-10-23-26(4,14-12-24(28)27(23)5)22(20)11-13-25(19,21)3/h18-23H,6-17H2,1-5H3/t19?,20-,21-,22-,23+,25+,26+/m0/s1
• InChIKey: MNXBQUZQKMGRBI-XEPZQYPLSA-N
• XLogP: 6.01
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.72
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-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 (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 22879788) is (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-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 (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-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 (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is CC(C)SCCCOCC1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is MNXBQUZQKMGRBI-XEPZQYPLSA-N. The full InChI is InChI=1S/C26H45NO2S/c1-18(2)30-16-6-15-29-17-19-7-9-21-20-8-10-23-26(4,14-12-24(28)27(23)5)22(20)11-13-25(19,21)3/h18-23H,6-17H2,1-5H3/t19?,20-,21-,22-,23+,25+,26+/m0/s1.

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

(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-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 435.72 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-propan-2-ylsulfanylpropoxymethyl)-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 22879788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).