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

C31H42N4O8 — CID 91935790

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

[(4E,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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 91935790) has the molecular formula C31H42N4O8 and a molecular weight of 598.70 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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: [(4E,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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: 91935790
• Molecular Formula: C31H42N4O8
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.30
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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(N=O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2
• InChI: InChI=1S/C31H42N4O8/c1-8-12-33-27-21-13-17(2)14-25(42-7)26(35-40)19(4)15-20(5)29(43-31(32)39)24(41-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(27)36/h8-12,15-17,19,24-26,29,36-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+,33-12+/t17-,19+,24+,25+,26?,29+/m1/s1
• InChIKey: AFZNRLSUCVKFHO-UXQNFEGVSA-N
• XLogP: 5.22
• TPSA: 182.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
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,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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 [(4E,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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 91935790) is [(4E,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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 [(4E,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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 [(4E,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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(N=O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)N2.

What is the InChIKey of [(4E,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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 AFZNRLSUCVKFHO-UXQNFEGVSA-N. The full InChI is InChI=1S/C31H42N4O8/c1-8-12-33-27-21-13-17(2)14-25(42-7)26(35-40)19(4)15-20(5)29(43-31(32)39)24(41-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(27)36/h8-12,15-17,19,24-26,29,36-37H,1,13-14H2,2-7H3,(H2,32,39)(H,34,38)/b11-9-,18-10+,20-15+,33-12+/t17-,19+,24+,25+,26?,29+/m1/s1.

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

[(4E,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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 598.70 g/mol, XLogP of 5.22, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,14S,16R)-20,22-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-13-nitroso-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 91935790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).