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

C30H42N2O9 — CID 91935763

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

[(4E,6Z,8S,9S,10E,12S,13R,14S,16Z)-20,22-dihydroxy-8,13,14,19-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (PubChem CID 91935763) has the molecular formula C30H42N2O9 and a molecular weight of 574.67 g/mol. Its IUPAC name is [(4E,6Z,8S,9S,10E,12S,13R,14S,16Z)-20,22-dihydroxy-8,13,14,19-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16Z)-20,22-dihydroxy-8,13,14,19-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• PubChem CID: 91935763
• Molecular Formula: C30H42N2O9
• Molecular Weight: 574.67 g/mol
• Exact Mass: 574.29
• IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16Z)-20,22-dihydroxy-8,13,14,19-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate
• SMILES: COc1c(O)cc2c(O)c1/C=C(/C)C[C@H](OC)[C@H](OC)[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/C30H42N2O9/c1-16-12-20-25(34)21(15-22(33)28(20)40-8)32-29(35)17(2)10-9-11-23(37-5)27(41-30(31)36)19(4)14-18(3)26(39-7)24(13-16)38-6/h9-12,14-15,18,23-24,26-27,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-12-,17-10+,19-14+/t18-,23-,24-,26+,27-/m0/s1
• InChIKey: BQQKGRXUUCYIJI-ZGLKZTHLSA-N
• XLogP: 4.45
• TPSA: 158.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.67
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(4E,6Z,8S,9S,10E,12S,13R,14S,16Z)-20,22-dihydroxy-8,13,14,19-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate (CID 91935763) is [(4E,6Z,8S,9S,10E,12S,13R,14S,16Z)-20,22-dihydroxy-8,13,14,19-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate.

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

The canonical SMILES for [(4E,6Z,8S,9S,10E,12S,13R,14S,16Z)-20,22-dihydroxy-8,13,14,19-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is COc1c(O)cc2c(O)c1/C=C(/C)C[C@H](OC)[C@H](OC)[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,13R,14S,16Z)-20,22-dihydroxy-8,13,14,19-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate?

The InChIKey is BQQKGRXUUCYIJI-ZGLKZTHLSA-N. The full InChI is InChI=1S/C30H42N2O9/c1-16-12-20-25(34)21(15-22(33)28(20)40-8)32-29(35)17(2)10-9-11-23(37-5)27(41-30(31)36)19(4)14-18(3)26(39-7)24(13-16)38-6/h9-12,14-15,18,23-24,26-27,33-34H,13H2,1-8H3,(H2,31,36)(H,32,35)/b11-9-,16-12-,17-10+,19-14+/t18-,23-,24-,26+,27-/m0/s1.

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

[(4E,6Z,8S,9S,10E,12S,13R,14S,16Z)-20,22-dihydroxy-8,13,14,19-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate has a molecular weight of 574.67 g/mol, XLogP of 4.45, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,6Z,8S,9S,10E,12S,13R,14S,16Z)-20,22-dihydroxy-8,13,14,19-tetramethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,16,18(22),19-heptaen-9-yl] carbamate is sourced from PubChem (CID 91935763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).