[(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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

C38H52N4O8 — CID 91022028

About [(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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

[(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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 91022028) has the molecular formula C38H52N4O8 and a molecular weight of 692.85 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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: [(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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: 91022028
• Molecular Formula: C38H52N4O8
• Molecular Weight: 692.85 g/mol
• Exact Mass: 692.38
• IUPAC Name: [(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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=CC=C(C)C(=O)Nc2cc(O)c(/N=C/Cc3ccc(N(C)C)cc3)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@@H]1OC(N)=O
• InChI: InChI=1S/C38H52N4O8/c1-22-18-28-33(40-17-16-26-12-14-27(15-13-26)42(5)6)30(43)21-29(35(28)45)41-37(46)23(2)10-9-11-31(48-7)36(50-38(39)47)25(4)20-24(3)34(44)32(19-22)49-8/h9-15,17,20-22,24,31-32,34,36,43-45H,16,18-19H2,1-8H3,(H2,39,47)(H,41,46)/b11-9?,23-10?,25-20?,40-17+/t22-,24+,31+,32+,34-,36+/m1/s1
• InChIKey: VPLNNWRHMXVQPO-JMIUDONZSA-N
• XLogP: 5.57
• TPSA: 176.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.85
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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 [(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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 91022028) is [(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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 [(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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 [(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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=CC=C(C)C(=O)Nc2cc(O)c(/N=C/Cc3ccc(N(C)C)cc3)c(c2O)C[C@@H](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,16R)-19-[2-[4-(dimethylamino)phenyl]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 VPLNNWRHMXVQPO-JMIUDONZSA-N. The full InChI is InChI=1S/C38H52N4O8/c1-22-18-28-33(40-17-16-26-12-14-27(15-13-26)42(5)6)30(43)21-29(35(28)45)41-37(46)23(2)10-9-11-31(48-7)36(50-38(39)47)25(4)20-24(3)34(44)32(19-22)49-8/h9-15,17,20-22,24,31-32,34,36,43-45H,16,18-19H2,1-8H3,(H2,39,47)(H,41,46)/b11-9?,23-10?,25-20?,40-17+/t22-,24+,31+,32+,34-,36+/m1/s1.

What are the key properties of [(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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?

[(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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 692.85 g/mol, XLogP of 5.57, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S,16R)-19-[2-[4-(dimethylamino)phenyl]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 91022028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).