phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate

C35H53NO3 — CID 67674774

About phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate

phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate (PubChem CID 67674774) has the molecular formula C35H53NO3 and a molecular weight of 535.81 g/mol. Its IUPAC name is phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate.

Molecular Properties

• Compound Name: phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate
• PubChem CID: 67674774
• Molecular Formula: C35H53NO3
• Molecular Weight: 535.81 g/mol
• Exact Mass: 535.40
• IUPAC Name: phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate
• SMILES: CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CCCCCCCCCC(=O)Oc5ccccc5)CC[C@H]4[C@@H]3CC[C@@H]12
• InChI: InChI=1S/C35H53NO3/c1-34-24-22-30-28(19-21-31-35(30,2)25-23-32(37)36(31)3)29(34)20-18-26(34)14-10-7-5-4-6-8-13-17-33(38)39-27-15-11-9-12-16-27/h9,11-12,15-16,26,28-31H,4-8,10,13-14,17-25H2,1-3H3/t26-,28-,29-,30-,31+,34+,35+/m0/s1
• InChIKey: PYKOPXHQYBDZDG-JZIKLQPGSA-N
• XLogP: 8.58
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.81
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate?

The IUPAC name of phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate (CID 67674774) is phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate.

What is the SMILES notation for phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate?

The canonical SMILES for phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate is CN1C(=O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](CCCCCCCCCC(=O)Oc5ccccc5)CC[C@H]4[C@@H]3CC[C@@H]12.

What is the InChIKey of phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate?

The InChIKey is PYKOPXHQYBDZDG-JZIKLQPGSA-N. The full InChI is InChI=1S/C35H53NO3/c1-34-24-22-30-28(19-21-31-35(30,2)25-23-32(37)36(31)3)29(34)20-18-26(34)14-10-7-5-4-6-8-13-17-33(38)39-27-15-11-9-12-16-27/h9,11-12,15-16,26,28-31H,4-8,10,13-14,17-25H2,1-3H3/t26-,28-,29-,30-,31+,34+,35+/m0/s1.

What are the key properties of phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate?

phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate has a molecular weight of 535.81 g/mol, XLogP of 8.58, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 10-[(1S,3aS,3bS,5aR,9aR,9bS,11aR)-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]decanoate is sourced from PubChem (CID 67674774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).