[(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate

C36H57N5O8 — CID 91936638

About [(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate

[(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 91936638) has the molecular formula C36H57N5O8 and a molecular weight of 687.88 g/mol. Its IUPAC name is [(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate.

Molecular Properties

• Compound Name: [(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 91936638
• Molecular Formula: C36H57N5O8
• Molecular Weight: 687.88 g/mol
• Exact Mass: 687.42
• IUPAC Name: [(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate
• SMILES: CO[C@H]1C=C/C=C(\C)C(=O)Nc2cc(O)c(/N=C/CN(C)C)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NCCN(C)C
• InChI: InChI=1S/C36H57N5O8/c1-22-18-26-31(37-14-16-40(5)6)28(42)21-27(33(26)44)39-35(45)23(2)12-11-13-29(47-9)34(49-36(46)38-15-17-41(7)8)25(4)20-24(3)32(43)30(19-22)48-10/h11-14,20-22,24,29-30,32,34,42-44H,15-19H2,1-10H3,(H,38,46)(H,39,45)/b13-11?,23-12+,25-20+,37-14+/t22-,24+,29+,30+,32-,34+/m1/s1
• InChIKey: UDDXPUFQHQJBKF-GARBQCBLSA-N
• XLogP: 4.01
• TPSA: 165.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.88
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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,8S,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] N-[2-(dimethylamino)ethyl]carbamate?

The IUPAC name of [(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate (CID 91936638) is [(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate.

What is the SMILES notation for [(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate?

The canonical SMILES for [(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate is CO[C@H]1C=C/C=C(\C)C(=O)Nc2cc(O)c(/N=C/CN(C)C)c(c2O)C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(=O)NCCN(C)C.

What is the InChIKey of [(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is UDDXPUFQHQJBKF-GARBQCBLSA-N. The full InChI is InChI=1S/C36H57N5O8/c1-22-18-26-31(37-14-16-40(5)6)28(42)21-27(33(26)44)39-35(45)23(2)12-11-13-29(47-9)34(49-36(46)38-15-17-41(7)8)25(4)20-24(3)32(43)30(19-22)48-10/h11-14,20-22,24,29-30,32,34,42-44H,15-19H2,1-10H3,(H,38,46)(H,39,45)/b13-11?,23-12+,25-20+,37-14+/t22-,24+,29+,30+,32-,34+/m1/s1.

What are the key properties of [(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate?

[(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 687.88 g/mol, XLogP of 4.01, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,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] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 91936638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).