[(4E,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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

C30H44N2O8 — CID 95167850

About [(4E,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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 95167850) has the molecular formula C30H44N2O8 and a molecular weight of 560.69 g/mol. Its IUPAC name is [(4E,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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: 95167850
• Molecular Formula: C30H44N2O8
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.31
• IUPAC Name: [(4E,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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: CO[C@@H]1[C@H](C)/C=C(/C)[C@H](OC(N)=O)[C@H](C)/C=C\C=C(/C)C(=O)Nc2cc(O)cc(c2O)[C@H](OC)[C@H](C)C[C@@H]1OC
• InChI: InChI=1S/C30H44N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11+,18-12-/t16-,19-,20-,24+,26-,27-,28-/m1/s1
• InChIKey: SVSFCSOFEPJFSF-MKAZPVBUSA-N
• XLogP: 4.98
• TPSA: 149.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
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,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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 95167850) is [(4E,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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 CO[C@@H]1[C@H](C)/C=C(/C)[C@H](OC(N)=O)[C@H](C)/C=C\C=C(/C)C(=O)Nc2cc(O)cc(c2O)[C@H](OC)[C@H](C)C[C@@H]1OC.

What is the InChIKey of [(4E,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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 SVSFCSOFEPJFSF-MKAZPVBUSA-N. The full InChI is InChI=1S/C30H44N2O8/c1-16-10-9-11-17(2)29(35)32-23-15-21(33)14-22(25(23)34)27(38-7)20(5)13-24(37-6)28(39-8)19(4)12-18(3)26(16)40-30(31)36/h9-12,14-16,19-20,24,26-28,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b10-9-,17-11+,18-12-/t16-,19-,20-,24+,26-,27-,28-/m1/s1.

What are the key properties of [(4E,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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 560.69 g/mol, XLogP of 4.98, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8R,9R,10Z,12R,13R,14S,16R,17R)-20,22-dihydroxy-13,14,17-trimethoxy-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 95167850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).