[(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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

C42H58N4O9 — CID 91933019

About [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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

[(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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 91933019) has the molecular formula C42H58N4O9 and a molecular weight of 762.95 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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: [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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: 91933019
• Molecular Formula: C42H58N4O9
• Molecular Weight: 762.95 g/mol
• Exact Mass: 762.42
• IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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: CCCN(CCC)Cc1ccc(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/C42H58N4O9/c1-9-18-46(19-10-2)24-29-14-16-30(17-15-29)41(51)45-36-31-20-25(3)21-35(54-8)37(48)27(5)22-28(6)39(55-42(43)52)34(53-7)13-11-12-26(4)40(50)44-32(38(31)49)23-33(36)47/h11-17,20,22-23,27,34-35,37,39,47-49H,9-10,18-19,21,24H2,1-8H3,(H2,43,52)(H,44,50)(H,45,51)/b13-11?,25-20-,26-12+,28-22+/t27-,34-,35-,37+,39-/m0/s1
• InChIKey: PHONBLZDLFOKTD-FZZABEHKSA-N
• XLogP: 6.66
• TPSA: 192.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	6.66
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)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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 [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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 91933019) is [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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 [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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 [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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 CCCN(CCC)Cc1ccc(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)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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 PHONBLZDLFOKTD-FZZABEHKSA-N. The full InChI is InChI=1S/C42H58N4O9/c1-9-18-46(19-10-2)24-29-14-16-30(17-15-29)41(51)45-36-31-20-25(3)21-35(54-8)37(48)27(5)22-28(6)39(55-42(43)52)34(53-7)13-11-12-26(4)40(50)44-32(38(31)49)23-33(36)47/h11-17,20,22-23,27,34-35,37,39,47-49H,9-10,18-19,21,24H2,1-8H3,(H2,43,52)(H,44,50)(H,45,51)/b13-11?,25-20-,26-12+,28-22+/t27-,34-,35-,37+,39-/m0/s1.

What are the key properties of [(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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?

[(4E,8S,9S,10E,12S,13R,14S,16E)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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 762.95 g/mol, XLogP of 6.66, 11 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)-19-[[4-[(dipropylamino)methyl]benzoyl]amino]-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 91933019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).