methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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

C45H56N4O6 — CID 90138342

About methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 90138342) has the molecular formula C45H56N4O6 and a molecular weight of 748.96 g/mol. Its IUPAC name is methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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: 90138342
• Molecular Formula: C45H56N4O6
• Molecular Weight: 748.96 g/mol
• Exact Mass: 748.42
• IUPAC Name: methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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: CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C45H56N4O6/c1-8-28-21-29-24-42(4,37-31(15-19-48(25-28)26-29)30-13-10-11-14-34(30)46-37)33-22-32-35(23-36(33)53-6)47(5)39-44(32)17-20-49-18-12-16-43(9-2,38(44)49)40(55-27(3)50)45(39,52)41(51)54-7/h10-14,16,21-23,29,38-40,46,52H,8-9,15,17-20,24-26H2,1-7H3/t29-,38-,39?,40+,42+,43+,44+,45?/m0/s1
• InChIKey: QILZLDBVPMBTHJ-FJHHSMJISA-N
• XLogP: 5.64
• TPSA: 107.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.96
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 90138342) is methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 QILZLDBVPMBTHJ-FJHHSMJISA-N. The full InChI is InChI=1S/C45H56N4O6/c1-8-28-21-29-24-42(4,37-31(15-19-48(25-28)26-29)30-13-10-11-14-34(30)46-37)33-22-32-35(23-36(33)53-6)47(5)39-44(32)17-20-49-18-12-16-43(9-2,38(44)49)40(55-27(3)50)45(39,52)41(51)54-7/h10-14,16,21-23,29,38-40,46,52H,8-9,15,17-20,24-26H2,1-7H3/t29-,38-,39?,40+,42+,43+,44+,45?/m0/s1.

What are the key properties of methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 748.96 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R)-17-ethyl-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-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 90138342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).