[13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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

C35H52N2O12 — CID 78155427

About [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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

[13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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 78155427) has the molecular formula C35H52N2O12 and a molecular weight of 692.80 g/mol. Its IUPAC name is [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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: [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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: 78155427
• Molecular Formula: C35H52N2O12
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.35
• IUPAC Name: [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)CCC=C(C)C(=O)NC(=C(C(OC)C(=O)CC(C)O)C1=O)C2=O
• InChI: InChI=1S/C35H52N2O12/c1-17-13-22-29(41)27(26(30(42)32(22)47-8)33(48-9)23(39)16-21(5)38)37-34(43)18(2)11-10-12-24(45-6)31(49-35(36)44)20(4)15-19(3)28(40)25(14-17)46-7/h11,15,17,19,21,24-25,28,31,33,38,40H,10,12-14,16H2,1-9H3,(H2,36,44)(H,37,43)
• InChIKey: IWXKDLKUMGGABM-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 210.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	2.36
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 [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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 [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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 78155427) is [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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 [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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 [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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=C2CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)CCC=C(C)C(=O)NC(=C(C(OC)C(=O)CC(C)O)C1=O)C2=O.

What is the InChIKey of [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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 IWXKDLKUMGGABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52N2O12/c1-17-13-22-29(41)27(26(30(42)32(22)47-8)33(48-9)23(39)16-21(5)38)37-34(43)18(2)11-10-12-24(45-6)31(49-35(36)44)20(4)15-19(3)28(40)25(14-17)46-7/h11,15,17,19,21,24-25,28,31,33,38,40H,10,12-14,16H2,1-9H3,(H2,36,44)(H,37,43).

What are the key properties of [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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?

[13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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 692.80 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [13-hydroxy-21-(4-hydroxy-1-methoxy-2-oxopentyl)-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 78155427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).