[(8S,9S,12S,13R,14S)-19-benzamido-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

C35H43N3O9 — CID 91586445

About [(8S,9S,12S,13R,14S)-19-benzamido-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-benzamido-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 91586445) has the molecular formula C35H43N3O9 and a molecular weight of 649.74 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S)-19-benzamido-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-benzamido-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: 91586445
• Molecular Formula: C35H43N3O9
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.30
• IUPAC Name: [(8S,9S,12S,13R,14S)-19-benzamido-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(=O)c3ccccc3)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/C35H43N3O9/c1-19-15-24-29(38-34(43)23-12-8-7-9-13-23)26(39)18-25(31(24)41)37-33(42)20(2)11-10-14-27(45-5)32(47-35(36)44)22(4)17-21(3)30(40)28(16-19)46-6/h7-15,17-18,21,27-28,30,32,39-41H,16H2,1-6H3,(H2,36,44)(H,37,42)(H,38,43)/t21-,27-,28-,30+,32-/m0/s1
• InChIKey: HHVRUGSJLYEZRB-DDSDXLKZSA-N
• XLogP: 5.04
• TPSA: 189.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	5.04
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-benzamido-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-benzamido-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 91586445) is [(8S,9S,12S,13R,14S)-19-benzamido-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-benzamido-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-benzamido-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(=O)c3ccccc3)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-benzamido-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 HHVRUGSJLYEZRB-DDSDXLKZSA-N. The full InChI is InChI=1S/C35H43N3O9/c1-19-15-24-29(38-34(43)23-12-8-7-9-13-23)26(39)18-25(31(24)41)37-33(42)20(2)11-10-14-27(45-5)32(47-35(36)44)22(4)17-21(3)30(40)28(16-19)46-6/h7-15,17-18,21,27-28,30,32,39-41H,16H2,1-6H3,(H2,36,44)(H,37,42)(H,38,43)/t21-,27-,28-,30+,32-/m0/s1.

What are the key properties of [(8S,9S,12S,13R,14S)-19-benzamido-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-benzamido-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 649.74 g/mol, XLogP of 5.04, 5 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-benzamido-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 91586445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).