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

C32H48N4O8 — CID 91898646

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

[(4E,8R,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 91898646) has the molecular formula C32H48N4O8 and a molecular weight of 616.76 g/mol. Its IUPAC name is [(4E,8R,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,8R,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 91898646
• Molecular Formula: C32H48N4O8
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.35
• IUPAC Name: [(4E,8R,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: CO[C@H]1C[C@H](C)Cc2c(O)c(cc(O)c2/N=C/CN(C)C)NC(=O)/C(C)=C/C=C[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
• InChI: InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-12,16-18,20,25-26,28,30,37-39H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9?,19-10+,21-16+,34-12+/t18-,20+,25-,26+,28-,30+/m1/s1
• InChIKey: FVAMRTJEYDVCCB-VTJMIBPCSA-N
• XLogP: 3.82
• TPSA: 176.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4E,8R,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 91898646) is [(4E,8R,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

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

The canonical SMILES for [(4E,8R,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is CO[C@H]1C[C@H](C)Cc2c(O)c(cc(O)c2/N=C/CN(C)C)NC(=O)/C(C)=C/C=C[C@@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O.

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

The InChIKey is FVAMRTJEYDVCCB-VTJMIBPCSA-N. The full InChI is InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-12,16-18,20,25-26,28,30,37-39H,13-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9?,19-10+,21-16+,34-12+/t18-,20+,25-,26+,28-,30+/m1/s1.

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

[(4E,8R,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 616.76 g/mol, XLogP of 3.82, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8R,9S,10E,12S,13R,14S,16R)-19-[2-(dimethylamino)ethylideneamino]-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 91898646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).