[(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate

C35H53N3O9 — CID 126609464

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate

[(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate (PubChem CID 126609464) has the molecular formula C35H53N3O9 and a molecular weight of 659.82 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate
• PubChem CID: 126609464
• Molecular Formula: C35H53N3O9
• Molecular Weight: 659.82 g/mol
• Exact Mass: 659.38
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate
• SMILES: CNCCN(C)C(=O)Oc1cc2c(O)c(c1)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)/C=C(\C)[C@H](OC=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2
• InChI: InChI=1S/C35H53N3O9/c1-21-12-11-13-22(2)34(41)37-28-19-26(47-35(42)38(7)15-14-36-6)18-27(30(28)40)32(44-9)25(5)17-29(43-8)33(45-10)24(4)16-23(3)31(21)46-20-39/h11-13,16,18-21,24-25,29,31-33,36,40H,14-15,17H2,1-10H3,(H,37,41)/b12-11-,22-13+,23-16+/t21-,24-,25-,29-,31+,32+,33+/m0/s1
• InChIKey: PISXELZZQBFIKV-RUSPJQHHSA-N
• XLogP: 5.00
• TPSA: 144.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.82
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate (CID 126609464) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate.

What is the SMILES notation for [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate is CNCCN(C)C(=O)Oc1cc2c(O)c(c1)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)/C=C(\C)[C@H](OC=O)[C@@H](C)/C=C\C=C(/C)C(=O)N2.

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate?

The InChIKey is PISXELZZQBFIKV-RUSPJQHHSA-N. The full InChI is InChI=1S/C35H53N3O9/c1-21-12-11-13-22(2)34(41)37-28-19-26(47-35(42)38(7)15-14-36-6)18-27(30(28)40)32(44-9)25(5)17-29(43-8)33(45-10)24(4)16-23(3)31(21)46-20-39/h11-13,16,18-21,24-25,29,31-33,36,40H,14-15,17H2,1-10H3,(H,37,41)/b12-11-,22-13+,23-16+/t21-,24-,25-,29-,31+,32+,33+/m0/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate?

[(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate has a molecular weight of 659.82 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16S,17R)-22-hydroxy-13,14,17-trimethoxy-4,8,10,12,16-pentamethyl-20-[methyl-[2-(methylamino)ethyl]carbamoyl]oxy-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] formate is sourced from PubChem (CID 126609464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).