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

C29H44N2O8 — CID 24985334

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

[(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (PubChem CID 24985334) has the molecular formula C29H44N2O8 and a molecular weight of 548.68 g/mol. Its IUPAC name is [(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
• PubChem CID: 24985334
• Molecular Formula: C29H44N2O8
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.31
• IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
• SMILES: COc1ccc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)N2
• InChI: InChI=1S/C29H44N2O8/c1-16-13-20-22(36-5)12-11-21(26(20)33)31-28(34)17(2)9-8-10-23(37-6)27(39-29(30)35)19(4)15-18(3)25(32)24(14-16)38-7/h9,11-12,15-16,18,23-25,27,32-33H,8,10,13-14H2,1-7H3,(H2,30,35)(H,31,34)/b17-9+,19-15+/t16-,18+,23+,24+,25-,27+/m1/s1
• InChIKey: ZVBIKLIEGCEVNI-AIBLTTSTSA-N
• XLogP: 4.09
• TPSA: 149.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (CID 24985334) is [(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.

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

The canonical SMILES for [(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is COc1ccc2c(O)c1C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)CC/C=C(\C)C(=O)N2.

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

The InChIKey is ZVBIKLIEGCEVNI-AIBLTTSTSA-N. The full InChI is InChI=1S/C29H44N2O8/c1-16-13-20-22(36-5)12-11-21(26(20)33)31-28(34)17(2)9-8-10-23(37-6)27(39-29(30)35)19(4)15-18(3)25(32)24(14-16)38-7/h9,11-12,15-16,18,23-25,27,32-33H,8,10,13-14H2,1-7H3,(H2,30,35)(H,31,34)/b17-9+,19-15+/t16-,18+,23+,24+,25-,27+/m1/s1.

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

[(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate has a molecular weight of 548.68 g/mol, XLogP of 4.09, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is sourced from PubChem (CID 24985334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).