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

C29H42N2O9 — CID 91525534

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

[(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate (PubChem CID 91525534) has the molecular formula C29H42N2O9 and a molecular weight of 562.66 g/mol. Its IUPAC name is [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate
• PubChem CID: 91525534
• Molecular Formula: C29H42N2O9
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.29
• IUPAC Name: [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate
• SMILES: COc1c(O)cc2c(O)c1C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)CCC=C(C)C(=O)N2
• InChI: InChI=1S/C29H42N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h9,11,13-14,17,22-24,26,32-34H,8,10,12H2,1-7H3,(H2,30,36)(H,31,35)/t17-,22-,23-,24+,26-/m0/s1
• InChIKey: KMXSIVWASPNTPG-YPZWCUESSA-N
• XLogP: 4.02
• TPSA: 169.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	5
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 [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate?

The IUPAC name of [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate (CID 91525534) is [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate.

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

The canonical SMILES for [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate is COc1c(O)cc2c(O)c1C=C(C)C[C@H](OC)[C@H](O)[C@@H](C)C=C(C)[C@H](OC(N)=O)[C@@H](OC)CCC=C(C)C(=O)N2.

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

The InChIKey is KMXSIVWASPNTPG-YPZWCUESSA-N. The full InChI is InChI=1S/C29H42N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h9,11,13-14,17,22-24,26,32-34H,8,10,12H2,1-7H3,(H2,30,36)(H,31,35)/t17-,22-,23-,24+,26-/m0/s1.

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

[(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate has a molecular weight of 562.66 g/mol, XLogP of 4.02, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate is sourced from PubChem (CID 91525534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).