[(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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

C34H44N4O10 — CID 21456359

About [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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

[(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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 21456359) has the molecular formula C34H44N4O10 and a molecular weight of 668.74 g/mol. Its IUPAC name is [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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: [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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: 21456359
• Molecular Formula: C34H44N4O10
• Molecular Weight: 668.74 g/mol
• Exact Mass: 668.31
• IUPAC Name: [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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: CO[C@@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NC(=O)c3c(C)noc3C)=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/C34H44N4O10/c1-16-12-22-28(37-33(43)27-20(5)38-48-21(27)6)24(39)15-23(30(22)41)36-32(42)17(2)10-9-11-25(45-7)31(47-34(35)44)19(4)14-18(3)29(40)26(13-16)46-8/h9-11,14-16,18,25-26,29,31,40H,12-13H2,1-8H3,(H2,35,44)(H,36,42)(H,37,43)/b11-9-,17-10-,19-14-/t16-,18+,25-,26-,29+,31-/m1/s1
• InChIKey: XNEWZEJPFHYAEV-ICJJAIKFSA-N
• XLogP: 2.80
• TPSA: 209.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.74
LogP ≤ 5	2.80
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': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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 [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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 21456359) is [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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 [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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 [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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 CO[C@@H]1/C=C\C=C(\C)C(=O)NC2=CC(=O)C(NC(=O)c3c(C)noc3C)=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 [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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 XNEWZEJPFHYAEV-ICJJAIKFSA-N. The full InChI is InChI=1S/C34H44N4O10/c1-16-12-22-28(37-33(43)27-20(5)38-48-21(27)6)24(39)15-23(30(22)41)36-32(42)17(2)10-9-11-25(45-7)31(47-34(35)44)19(4)14-18(3)29(40)26(13-16)46-8/h9-11,14-16,18,25-26,29,31,40H,12-13H2,1-8H3,(H2,35,44)(H,36,42)(H,37,43)/b11-9-,17-10-,19-14-/t16-,18+,25-,26-,29+,31-/m1/s1.

What are the key properties of [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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?

[(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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 668.74 g/mol, XLogP of 2.80, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4Z,6Z,8R,9R,10Z,12S,13S,14R,16R)-19-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-13-hydroxy-8,14-dimethoxy-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 21456359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).