[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

C27H38N2O8 — CID 24833820

About [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate

[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (PubChem CID 24833820) has the molecular formula C27H38N2O8 and a molecular weight of 518.61 g/mol. Its IUPAC name is [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 24833820
• Molecular Formula: C27H38N2O8
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.26
• IUPAC Name: [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate
• SMILES: C/C1=C\C=C\C(C)C(OC(N)=O)/C(C)=C/C(C)C(O)C(O)CC(C)C(O)c2cc(O)cc(c2O)NC1=O
• InChI: InChI=1S/C27H38N2O8/c1-13-7-6-8-14(2)26(35)29-20-12-18(30)11-19(24(20)34)22(32)16(4)10-21(31)23(33)15(3)9-17(5)25(13)37-27(28)36/h6-9,11-13,15-16,21-23,25,30-34H,10H2,1-5H3,(H2,28,36)(H,29,35)/b7-6+,14-8+,17-9+
• InChIKey: FEZZBMOLZCMYHS-FCAQSRQMSA-N
• XLogP: 3.02
• TPSA: 182.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate (CID 24833820) is [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-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 [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The canonical SMILES for [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate is C/C1=C\C=C\C(C)C(OC(N)=O)/C(C)=C/C(C)C(O)C(O)CC(C)C(O)c2cc(O)cc(c2O)NC1=O.

What is the InChIKey of [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

The InChIKey is FEZZBMOLZCMYHS-FCAQSRQMSA-N. The full InChI is InChI=1S/C27H38N2O8/c1-13-7-6-8-14(2)26(35)29-20-12-18(30)11-19(24(20)34)22(32)16(4)10-21(31)23(33)15(3)9-17(5)25(13)37-27(28)36/h6-9,11-13,15-16,21-23,25,30-34H,10H2,1-5H3,(H2,28,36)(H,29,35)/b7-6+,14-8+,17-9+.

What are the key properties of [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18(22),19-hexaen-9-yl] carbamate?

[(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-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 518.61 g/mol, XLogP of 3.02, 1 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6E,10E)-13,14,17,20,22-pentahydroxy-4,8,10,12,16-pentamethyl-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 24833820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).