N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide

C21H33N3O6S — CID 54633461

About N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide

N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide (PubChem CID 54633461) has the molecular formula C21H33N3O6S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
• PubChem CID: 54633461
• Molecular Formula: C21H33N3O6S
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.21
• IUPAC Name: N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2
• InChI: InChI=1S/C21H33N3O6S/c1-7-31(27,28)22-17-8-9-19-18(10-17)21(26)23(5)12-20(29-6)14(2)11-24(16(4)25)15(3)13-30-19/h8-10,14-15,20,22H,7,11-13H2,1-6H3/t14-,15+,20+/m1/s1
• InChIKey: IQGWQEXQBGDRAI-SIFCLUCFSA-N
• XLogP: 1.80
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide?

The IUPAC name of N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide (CID 54633461) is N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide.

What is the SMILES notation for N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide?

The canonical SMILES for N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2.

What is the InChIKey of N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide?

The InChIKey is IQGWQEXQBGDRAI-SIFCLUCFSA-N. The full InChI is InChI=1S/C21H33N3O6S/c1-7-31(27,28)22-17-8-9-19-18(10-17)21(26)23(5)12-20(29-6)14(2)11-24(16(4)25)15(3)13-30-19/h8-10,14-15,20,22H,7,11-13H2,1-6H3/t14-,15+,20+/m1/s1.

What are the key properties of N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide?

N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide has a molecular weight of 455.58 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide is sourced from PubChem (CID 54633461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).