1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate

C34H59NO3S — CID 70181057

About 1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate

1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate (PubChem CID 70181057) has the molecular formula C34H59NO3S and a molecular weight of 561.92 g/mol. Its IUPAC name is 1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate.

Molecular Properties

• Compound Name: 1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate
• PubChem CID: 70181057
• Molecular Formula: C34H59NO3S
• Molecular Weight: 561.92 g/mol
• Exact Mass: 561.42
• IUPAC Name: 1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate
• SMILES: CCSCCCCCCCCCCC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C34H59NO3S/c1-6-39-24-14-12-10-8-7-9-11-13-15-32(37)38-25(2)27-17-18-28-26-16-19-30-34(4,23-21-31(36)35(30)5)29(26)20-22-33(27,28)3/h25-30H,6-24H2,1-5H3/t25?,26-,27+,28-,29-,30?,33+,34+/m0/s1
• InChIKey: GEUBIAMBNGCOKW-KUTIHPDLSA-N
• XLogP: 8.66
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.92
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate (CID 70181057) is 1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate.

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

The canonical SMILES for 1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate is CCSCCCCCCCCCCC(=O)OC(C)[C@H]1CC[C@H]2[C@@H]3CCC4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C.

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

The InChIKey is GEUBIAMBNGCOKW-KUTIHPDLSA-N. The full InChI is InChI=1S/C34H59NO3S/c1-6-39-24-14-12-10-8-7-9-11-13-15-32(37)38-25(2)27-17-18-28-26-16-19-30-34(4,23-21-31(36)35(30)5)29(26)20-22-33(27,28)3/h25-30H,6-24H2,1-5H3/t25?,26-,27+,28-,29-,30?,33+,34+/m0/s1.

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

1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate has a molecular weight of 561.92 g/mol, XLogP of 8.66, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-1-yl]ethyl 11-ethylsulfanylundecanoate is sourced from PubChem (CID 70181057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).