[(4E,8S,9S,10E,12S,13R,14S,16R)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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 57326964

About [(4E,8S,9S,10E,12S,13R,14S,16R)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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 57326964) 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)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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: 57326964
• Molecular Formula: C29H44N2O8
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.31
• IUPAC Name: [(4E,8S,9S,10E,12S,13R,14S,16R)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1C[C@H](C)Cc2cc(cc(CO)c2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
• InChI: InChI=1S/C29H44N2O8/c1-16-10-20-13-22(14-21(15-32)26(20)34)31-28(35)17(2)8-7-9-23(37-5)27(39-29(30)36)19(4)12-18(3)25(33)24(11-16)38-6/h8,12-14,16,18,23-25,27,32-34H,7,9-11,15H2,1-6H3,(H2,30,36)(H,31,35)/b17-8+,19-12+/t16-,18+,23+,24+,25-,27+/m1/s1
• InChIKey: LGAXZXAPEJTSTP-DLBIZMPSSA-N
• XLogP: 3.57
• TPSA: 160.57 Ų
• H-Bond Donors: 5
• 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	3.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', '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)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (CID 57326964) is [(4E,8S,9S,10E,12S,13R,14S,16R)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is CO[C@H]1C[C@H](C)Cc2cc(cc(CO)c2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O.

What is the InChIKey of [(4E,8S,9S,10E,12S,13R,14S,16R)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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 LGAXZXAPEJTSTP-DLBIZMPSSA-N. The full InChI is InChI=1S/C29H44N2O8/c1-16-10-20-13-22(14-21(15-32)26(20)34)31-28(35)17(2)8-7-9-23(37-5)27(39-29(30)36)19(4)12-18(3)25(33)24(11-16)38-6/h8,12-14,16,18,23-25,27,32-34H,7,9-11,15H2,1-6H3,(H2,30,36)(H,31,35)/b17-8+,19-12+/t16-,18+,23+,24+,25-,27+/m1/s1.

What are the key properties of [(4E,8S,9S,10E,12S,13R,14S,16R)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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 3.57, 4 rotatable bonds, 5 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)-13,19-dihydroxy-20-(hydroxymethyl)-8,14-dimethoxy-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 57326964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).