[(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

C32H45N3O8 — CID 90744910

About [(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

[(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 90744910) has the molecular formula C32H45N3O8 and a molecular weight of 599.73 g/mol. Its IUPAC name is [(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 90744910
• Molecular Formula: C32H45N3O8
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.32
• IUPAC Name: [(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: C=C/C=N/c1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)C=C(C)[C@H](OC(N)=O)C(OC)C=CC=C(C)C(=O)N2
• InChI: InChI=1S/C32H45N3O8/c1-9-13-34-27-22-14-18(2)15-26(41-7)29(42-8)20(4)16-21(5)30(43-32(33)39)25(40-6)12-10-11-19(3)31(38)35-23(28(22)37)17-24(27)36/h9-13,16-18,20,25-26,29-30,36-37H,1,14-15H2,2-8H3,(H2,33,39)(H,35,38)/b12-10?,19-11?,21-16?,34-13+/t18-,20+,25?,26+,29-,30+/m1/s1
• InChIKey: XJHOLJBTEFYHBO-YENDZQKQSA-N
• XLogP: 5.10
• TPSA: 161.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 90744910) is [(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

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

The canonical SMILES for [(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is C=C/C=N/c1c(O)cc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](OC)[C@@H](C)C=C(C)[C@H](OC(N)=O)C(OC)C=CC=C(C)C(=O)N2.

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

The InChIKey is XJHOLJBTEFYHBO-YENDZQKQSA-N. The full InChI is InChI=1S/C32H45N3O8/c1-9-13-34-27-22-14-18(2)15-26(41-7)29(42-8)20(4)16-21(5)30(43-32(33)39)25(40-6)12-10-11-19(3)31(38)35-23(28(22)37)17-24(27)36/h9-13,16-18,20,25-26,29-30,36-37H,1,14-15H2,2-8H3,(H2,33,39)(H,35,38)/b12-10?,19-11?,21-16?,34-13+/t18-,20+,25?,26+,29-,30+/m1/s1.

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

[(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 599.73 g/mol, XLogP of 5.10, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,12S,13R,14S,16R)-20,22-dihydroxy-8,13,14-trimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(prop-2-enylideneamino)-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 90744910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).