[(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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

C36H45N3O10 — CID 91933015

About [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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

[(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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 91933015) has the molecular formula C36H45N3O10 and a molecular weight of 679.77 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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: [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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: 91933015
• Molecular Formula: C36H45N3O10
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.31
• IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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: COc1ccc(C(=O)Nc2c(O)cc3c(O)c2/C=C(/C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=C/C=C(\C)C(=O)N3)cc1
• InChI: InChI=1S/C36H45N3O10/c1-19-15-25-30(39-35(44)23-11-13-24(46-5)14-12-23)27(40)18-26(32(25)42)38-34(43)20(2)9-8-10-28(47-6)33(49-36(37)45)22(4)17-21(3)31(41)29(16-19)48-7/h8-15,17-18,21,28-29,31,33,40-42H,16H2,1-7H3,(H2,37,45)(H,38,43)(H,39,44)/b10-8?,19-15-,20-9+,22-17+/t21-,28-,29-,31+,33-/m0/s1
• InChIKey: KOSZBGRKMIGGON-VQRZMBNKSA-N
• XLogP: 5.04
• TPSA: 198.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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 [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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 91933015) is [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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 [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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 [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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 COc1ccc(C(=O)Nc2c(O)cc3c(O)c2/C=C(/C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)C=C/C=C(\C)C(=O)N3)cc1.

What is the InChIKey of [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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 KOSZBGRKMIGGON-VQRZMBNKSA-N. The full InChI is InChI=1S/C36H45N3O10/c1-19-15-25-30(39-35(44)23-11-13-24(46-5)14-12-23)27(40)18-26(32(25)42)38-34(43)20(2)9-8-10-28(47-6)33(49-36(37)45)22(4)17-21(3)31(41)29(16-19)48-7/h8-15,17-18,21,28-29,31,33,40-42H,16H2,1-7H3,(H2,37,45)(H,38,43)(H,39,44)/b10-8?,19-15-,20-9+,22-17+/t21-,28-,29-,31+,33-/m0/s1.

What are the key properties of [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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?

[(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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 679.77 g/mol, XLogP of 5.04, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,9S,10E,12S,13R,14S,16E)-13,20,22-trihydroxy-8,14-dimethoxy-19-[(4-methoxybenzoyl)amino]-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 91933015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).