[(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C38H59N3O10 — CID 54600372

About [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 54600372) has the molecular formula C38H59N3O10 and a molecular weight of 717.90 g/mol. Its IUPAC name is [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 54600372
• Molecular Formula: C38H59N3O10
• Molecular Weight: 717.90 g/mol
• Exact Mass: 717.42
• IUPAC Name: [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CCCCCCCCN(O)CC1=C2NC(=O)C(C)=C/C=C\C(OC)C(OC(N)=O)C(C)=CC(C)C(O)C(OC)CC(C)CC(=C(OC)C1=O)C2=O
• InChI: InChI=1S/C38H59N3O10/c1-9-10-11-12-13-14-18-41(47)22-28-31-33(43)27(36(50-8)34(28)44)19-23(2)20-30(49-7)32(42)25(4)21-26(5)35(51-38(39)46)29(48-6)17-15-16-24(3)37(45)40-31/h15-17,21,23,25,29-30,32,35,42,47H,9-14,18-20,22H2,1-8H3,(H2,39,46)(H,40,45)/b17-15-,24-16?,26-21?
• InChIKey: JAPFPWZOWITWEM-DGMWMMMXSA-N
• XLogP: 4.83
• TPSA: 186.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.90
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 54600372) is [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

What is the SMILES notation for [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CCCCCCCCN(O)CC1=C2NC(=O)C(C)=C/C=C\C(OC)C(OC(N)=O)C(C)=CC(C)C(O)C(OC)CC(C)CC(=C(OC)C1=O)C2=O.

What is the InChIKey of [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is JAPFPWZOWITWEM-DGMWMMMXSA-N. The full InChI is InChI=1S/C38H59N3O10/c1-9-10-11-12-13-14-18-41(47)22-28-31-33(43)27(36(50-8)34(28)44)19-23(2)20-30(49-7)32(42)25(4)21-26(5)35(51-38(39)46)29(48-6)17-15-16-24(3)37(45)40-31/h15-17,21,23,25,29-30,32,35,42,47H,9-14,18-20,22H2,1-8H3,(H2,39,46)(H,40,45)/b17-15-,24-16?,26-21?.

What are the key properties of [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate has a molecular weight of 717.90 g/mol, XLogP of 4.83, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z)-13-hydroxy-21-[[hydroxy(octyl)amino]methyl]-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is sourced from PubChem (CID 54600372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).