methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C25H31BrN2O6 — CID 124765931

About methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 124765931) has the molecular formula C25H31BrN2O6 and a molecular weight of 535.44 g/mol. Its IUPAC name is methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• PubChem CID: 124765931
• Molecular Formula: C25H31BrN2O6
• Molecular Weight: 535.44 g/mol
• Exact Mass: 534.14
• IUPAC Name: methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• SMILES: CC[C@]12C=CCN3CC[C@]4(c5cc(Br)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32
• InChI: InChI=1S/C25H31BrN2O6/c1-6-23-8-7-10-28-11-9-24(19(23)28)15-12-16(26)18(32-4)13-17(15)27(3)20(24)25(31,22(30)33-5)21(23)34-14(2)29/h7-8,12-13,19-21,31H,6,9-11H2,1-5H3/t19-,20-,21-,23+,24-,25+/m0/s1
• InChIKey: OTYOQSWRKXGMLS-LLGHXGDHSA-N
• XLogP: 2.40
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The IUPAC name of methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 124765931) is methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The canonical SMILES for methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is CC[C@]12C=CCN3CC[C@]4(c5cc(Br)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32.

What is the InChIKey of methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The InChIKey is OTYOQSWRKXGMLS-LLGHXGDHSA-N. The full InChI is InChI=1S/C25H31BrN2O6/c1-6-23-8-7-10-28-11-9-24(19(23)28)15-12-16(26)18(32-4)13-17(15)27(3)20(24)25(31,22(30)33-5)21(23)34-14(2)29/h7-8,12-13,19-21,31H,6,9-11H2,1-5H3/t19-,20-,21-,23+,24-,25+/m0/s1.

What are the key properties of methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 535.44 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,9S,10R,11S,12R,19R)-11-acetyloxy-4-bromo-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 124765931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).