[(8S,9S,12S,13R,14S,16R)-19-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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

C63H91N7O16 — CID 91485601

About [(8S,9S,12S,13R,14S,16R)-19-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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 91485601) has the molecular formula C63H91N7O16 and a molecular weight of 1201.45 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S,16R)-19-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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: 91485601
• Molecular Formula: C63H91N7O16
• Molecular Weight: 1201.45 g/mol
• Exact Mass: 1200.66
• IUPAC Name: [(8S,9S,12S,13R,14S,16R)-19-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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/CCN([11CH3])CC/C=N\c3c(O)cc4c(O)c3C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)C=C(C)[C@@H](OC(N)=O)[C@H](OC)C=CC=C(C)C(=O)N4)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/C63H91N7O16/c1-34-26-42-52(46(71)32-44(56(42)75)68-60(77)36(3)18-14-20-48(81-10)58(85-62(64)79)40(7)30-38(5)54(73)50(28-34)83-12)66-22-16-24-70(9)25-17-23-67-53-43-27-35(2)29-51(84-13)55(74)39(6)31-41(8)59(86-63(65)80)49(82-11)21-15-19-37(4)61(78)69-45(57(43)76)33-47(53)72/h14-15,18-23,30-35,38-39,48-51,54-55,58-59,71-76H,16-17,24-29H2,1-13H3,(H2,64,79)(H2,65,80)(H,68,77)(H,69,78)/b20-14?,21-15?,36-18?,37-19?,40-30?,41-31?,66-22-,67-23+/t34-,35+,38+,39-,48+,49-,50+,51-,54-,55+,58+,59-/m0/s1/i9-1
• InChIKey: UVSZWGCIUNHVAY-SAAVOYKZSA-N
• XLogP: 8.25
• TPSA: 349.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1201.45
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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 [(8S,9S,12S,13R,14S,16R)-19-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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 91485601) is [(8S,9S,12S,13R,14S,16R)-19-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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/CCN([11CH3])CC/C=N\c3c(O)cc4c(O)c3C[C@H](C)C[C@@H](OC)[C@@H](O)[C@H](C)C=C(C)[C@@H](OC(N)=O)[C@H](OC)C=CC=C(C)C(=O)N4)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-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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 UVSZWGCIUNHVAY-SAAVOYKZSA-N. The full InChI is InChI=1S/C63H91N7O16/c1-34-26-42-52(46(71)32-44(56(42)75)68-60(77)36(3)18-14-20-48(81-10)58(85-62(64)79)40(7)30-38(5)54(73)50(28-34)83-12)66-22-16-24-70(9)25-17-23-67-53-43-27-35(2)29-51(84-13)55(74)39(6)31-41(8)59(86-63(65)80)49(82-11)21-15-19-37(4)61(78)69-45(57(43)76)33-47(53)72/h14-15,18-23,30-35,38-39,48-51,54-55,58-59,71-76H,16-17,24-29H2,1-13H3,(H2,64,79)(H2,65,80)(H,68,77)(H,69,78)/b20-14?,21-15?,36-18?,37-19?,40-30?,41-31?,66-22-,67-23+/t34-,35+,38+,39-,48+,49-,50+,51-,54-,55+,58+,59-/m0/s1/i9-1.

What are the key properties of [(8S,9S,12S,13R,14S,16R)-19-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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 1201.45 g/mol, XLogP of 8.25, 14 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S,16R)-19-[3-[3-[[(8R,9R,12R,13S,14R,16S)-9-carbamoyloxy-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-19-yl]imino]propyl-(111C)methylamino]propylideneamino]-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 91485601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).