[(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate

C35H55NO3 — CID 76957071

About [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate

[(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate (PubChem CID 76957071) has the molecular formula C35H55NO3 and a molecular weight of 537.83 g/mol. Its IUPAC name is [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate.

Molecular Properties

• Compound Name: [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate
• PubChem CID: 76957071
• Molecular Formula: C35H55NO3
• Molecular Weight: 537.83 g/mol
• Exact Mass: 537.42
• IUPAC Name: [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate
• SMILES: CCCCC[C@H](C)[C@@H](C)c1cc(OC(=O)CCCN2CCCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1
• InChI: InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3/t25-,26+,27-/m1/s1
• InChIKey: DRVZFWZGQKGHQO-KWXIBIRDSA-N
• XLogP: 9.31
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.83
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate?

The IUPAC name of [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate (CID 76957071) is [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate.

What is the SMILES notation for [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate?

The canonical SMILES for [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate is CCCCC[C@H](C)[C@@H](C)c1cc(OC(=O)CCCN2CCCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1.

What is the InChIKey of [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate?

The InChIKey is DRVZFWZGQKGHQO-KWXIBIRDSA-N. The full InChI is InChI=1S/C35H55NO3/c1-7-8-11-15-26(3)27(4)28-23-31(38-33(37)16-14-21-36-19-12-9-10-13-20-36)34-29-22-25(2)17-18-30(29)35(5,6)39-32(34)24-28/h23-27H,7-22H2,1-6H3/t25-,26+,27-/m1/s1.

What are the key properties of [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate?

[(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate has a molecular weight of 537.83 g/mol, XLogP of 9.31, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(9R)-6,6,9-trimethyl-3-[(2R,3S)-3-methyloctan-2-yl]-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl] 4-(azepan-1-yl)butanoate is sourced from PubChem (CID 76957071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).