[(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate

C30H41N3O9 — CID 90714143

About [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate

[(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (PubChem CID 90714143) has the molecular formula C30H41N3O9 and a molecular weight of 587.67 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• PubChem CID: 90714143
• Molecular Formula: C30H41N3O9
• Molecular Weight: 587.67 g/mol
• Exact Mass: 587.28
• IUPAC Name: [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• SMILES: CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(NC(C)=O)c(c2O)C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O
• InChI: InChI=1S/C30H41N3O9/c1-15-11-20-25(32-19(5)34)22(35)14-21(27(20)37)33-29(38)16(2)9-8-10-23(40-6)28(42-30(31)39)18(4)13-17(3)26(36)24(12-15)41-7/h8-11,13-14,17,23-24,26,28,35-37H,12H2,1-7H3,(H2,31,39)(H,32,34)(H,33,38)/t17-,23-,24-,26+,28-/m0/s1
• InChIKey: JWFGUVVFLSKRIH-YXEBRAAESA-N
• XLogP: 3.74
• TPSA: 189.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.67
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The IUPAC name of [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (CID 90714143) is [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

What is the SMILES notation for [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The canonical SMILES for [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is CO[C@H]1C=CC=C(C)C(=O)Nc2cc(O)c(NC(C)=O)c(c2O)C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O.

What is the InChIKey of [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The InChIKey is JWFGUVVFLSKRIH-YXEBRAAESA-N. The full InChI is InChI=1S/C30H41N3O9/c1-15-11-20-25(32-19(5)34)22(35)14-21(27(20)37)33-29(38)16(2)9-8-10-23(40-6)28(42-30(31)39)18(4)13-17(3)26(36)24(12-15)41-7/h8-11,13-14,17,23-24,26,28,35-37H,12H2,1-7H3,(H2,31,39)(H,32,34)(H,33,38)/t17-,23-,24-,26+,28-/m0/s1.

What are the key properties of [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

[(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate has a molecular weight of 587.67 g/mol, XLogP of 3.74, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S)-19-acetamido-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is sourced from PubChem (CID 90714143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).