N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide

C27H35N3O6 — CID 54633622

About N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide

N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide (PubChem CID 54633622) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide
• PubChem CID: 54633622
• Molecular Formula: C27H35N3O6
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.25
• IUPAC Name: N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C3=O)cc1
• InChI: InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-21(28-26(32)20-7-10-22(34-5)11-8-20)9-12-23(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25+/m0/s1
• InChIKey: WLFCSTFPAYFGAE-DPOKWSEZSA-N
• XLogP: 3.30
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide?

The IUPAC name of N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide (CID 54633622) is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C3=O)cc1.

What is the InChIKey of N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide?

The InChIKey is WLFCSTFPAYFGAE-DPOKWSEZSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-17-14-30(19(3)31)18(2)16-36-24-13-21(28-26(32)20-7-10-22(34-5)11-8-20)9-12-23(24)27(33)29(4)15-25(17)35-6/h7-13,17-18,25H,14-16H2,1-6H3,(H,28,32)/t17-,18-,25+/m0/s1.

What are the key properties of N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide?

N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide has a molecular weight of 497.59 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-4-methoxybenzamide is sourced from PubChem (CID 54633622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).