[(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate

C34H50N2O12 — CID 177432021

About [(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate

[(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate (PubChem CID 177432021) has the molecular formula C34H50N2O12 and a molecular weight of 678.78 g/mol. Its IUPAC name is [(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
• PubChem CID: 177432021
• Molecular Formula: C34H50N2O12
• Molecular Weight: 678.78 g/mol
• Exact Mass: 678.34
• IUPAC Name: [(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
• SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)C(OC)CC/C=C(\C)C(=O)NC(=C(C(OC)C(=O)CCO)C1=O)C2=O
• InChI: InChI=1S/C34H50N2O12/c1-17-14-21-28(40)26(25(29(41)31(21)46-7)32(47-8)22(38)12-13-37)36-33(42)18(2)10-9-11-23(44-5)30(48-34(35)43)20(4)16-19(3)27(39)24(15-17)45-6/h10,16-17,19,23-24,27,30,32,37,39H,9,11-15H2,1-8H3,(H2,35,43)(H,36,42)/b18-10+,20-16+/t17-,19+,23?,24+,27-,30+,32?/m1/s1
• InChIKey: PZSHUFHEQYWWGA-SNOBQJMESA-N
• XLogP: 1.97
• TPSA: 210.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.78
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate?

The IUPAC name of [(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate (CID 177432021) is [(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate.

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

The canonical SMILES for [(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate is COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)C(OC)CC/C=C(\C)C(=O)NC(=C(C(OC)C(=O)CCO)C1=O)C2=O.

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

The InChIKey is PZSHUFHEQYWWGA-SNOBQJMESA-N. The full InChI is InChI=1S/C34H50N2O12/c1-17-14-21-28(40)26(25(29(41)31(21)46-7)32(47-8)22(38)12-13-37)36-33(42)18(2)10-9-11-23(44-5)30(48-34(35)43)20(4)16-19(3)27(39)24(15-17)45-6/h10,16-17,19,23-24,27,30,32,37,39H,9,11-15H2,1-8H3,(H2,35,43)(H,36,42)/b18-10+,20-16+/t17-,19+,23?,24+,27-,30+,32?/m1/s1.

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

[(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate has a molecular weight of 678.78 g/mol, XLogP of 1.97, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,9S,10E,12S,13R,14S,16R)-13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxobutyl)-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate is sourced from PubChem (CID 177432021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).