[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

C38H46N6O9 — CID 15967122

About [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (PubChem CID 15967122) has the molecular formula C38H46N6O9 and a molecular weight of 730.82 g/mol. Its IUPAC name is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• PubChem CID: 15967122
• Molecular Formula: C38H46N6O9
• Molecular Weight: 730.82 g/mol
• Exact Mass: 730.33
• IUPAC Name: [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3nn(-c4ccccc4)nc3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O
• InChI: InChI=1S/C38H46N6O9/c1-20-16-26-32(41-37(49)31-24(5)42-44(43-31)25-13-9-8-10-14-25)28(45)19-27(34(26)47)40-36(48)21(2)12-11-15-29(51-6)35(53-38(39)50)23(4)18-22(3)33(46)30(17-20)52-7/h8-15,18-20,22,29-30,33,35,46H,16-17H2,1-7H3,(H2,39,50)(H,40,48)(H,41,49)/b15-11-,21-12+,23-18+/t20-,22+,29+,30+,33-,35-/m1/s1
• InChIKey: OAMHMYNHAPPBRI-PPHMSALISA-N
• XLogP: 3.08
• TPSA: 214.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.82
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', '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,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate (CID 15967122) is [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-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 [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate is CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NC(=O)c3nn(-c4ccccc4)nc3C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H]1OC(N)=O)C2=O.

What is the InChIKey of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

The InChIKey is OAMHMYNHAPPBRI-PPHMSALISA-N. The full InChI is InChI=1S/C38H46N6O9/c1-20-16-26-32(41-37(49)31-24(5)42-44(43-31)25-13-9-8-10-14-25)28(45)19-27(34(26)47)40-36(48)21(2)12-11-15-29(51-6)35(53-38(39)50)23(4)18-22(3)33(46)30(17-20)52-7/h8-15,18-20,22,29-30,33,35,46H,16-17H2,1-7H3,(H2,39,50)(H,40,48)(H,41,49)/b15-11-,21-12+,23-18+/t20-,22+,29+,30+,33-,35-/m1/s1.

What are the key properties of [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate?

[(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-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 730.82 g/mol, XLogP of 3.08, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9R,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-19-[(5-methyl-2-phenyltriazole-4-carbonyl)amino]-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 15967122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).