methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

C51H67N5O7 — CID 59315688

About methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (PubChem CID 59315688) has the molecular formula C51H67N5O7 and a molecular weight of 862.12 g/mol. Its IUPAC name is methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• PubChem CID: 59315688
• Molecular Formula: C51H67N5O7
• Molecular Weight: 862.12 g/mol
• Exact Mass: 861.50
• IUPAC Name: methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• SMILES: CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)CC(C)(C)C)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1
• InChI: InChI=1S/C51H67N5O7/c1-10-32-23-33-26-50(46(59)62-9,42-35(17-21-55(28-32)29-33)34-15-12-13-16-38(34)53-42)37-24-36-39(25-40(37)61-8)54(7)44-49(36)19-22-56-20-14-18-48(11-2,43(49)56)45(63-31(3)57)51(44,60)30-52-41(58)27-47(4,5)6/h12-16,18,23-25,33,43-45,53,60H,10-11,17,19-22,26-30H2,1-9H3,(H,52,58)/t33-,43?,44+,45+,48+,49+,50-,51-/m0/s1
• InChIKey: WZYGQCNSSJZINK-HQKIPGEISA-N
• XLogP: 6.18
• TPSA: 136.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.12
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The IUPAC name of methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (CID 59315688) is methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

What is the SMILES notation for methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The canonical SMILES for methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(CNC(=O)CC(C)(C)C)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43C65)C2)C1.

What is the InChIKey of methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The InChIKey is WZYGQCNSSJZINK-HQKIPGEISA-N. The full InChI is InChI=1S/C51H67N5O7/c1-10-32-23-33-26-50(46(59)62-9,42-35(17-21-55(28-32)29-33)34-15-12-13-16-38(34)53-42)37-24-36-39(25-40(37)61-8)54(7)44-49(36)19-22-56-20-14-18-48(11-2,43(49)56)45(63-31(3)57)51(44,60)30-52-41(58)27-47(4,5)6/h12-16,18,23-25,33,43-45,53,60H,10-11,17,19-22,26-30H2,1-9H3,(H,52,58)/t33-,43?,44+,45+,48+,49+,50-,51-/m0/s1.

What are the key properties of methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate has a molecular weight of 862.12 g/mol, XLogP of 6.18, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15R)-13-[(1R,9R,10S,11R,12R)-11-acetyloxy-10-[(3,3-dimethylbutanoylamino)methyl]-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-tetraen-4-yl]-17-ethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is sourced from PubChem (CID 59315688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).