methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate

C47H60N4O9 — CID 86344798

About methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate

methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate (PubChem CID 86344798) has the molecular formula C47H60N4O9 and a molecular weight of 825.02 g/mol. Its IUPAC name is methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate
• PubChem CID: 86344798
• Molecular Formula: C47H60N4O9
• Molecular Weight: 825.02 g/mol
• Exact Mass: 824.44
• IUPAC Name: methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate
• SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3C(O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)[C@@H]6C[C@@H]6CN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C47H60N4O9/c1-8-43(55)21-27-22-46(41(53)58-6,37-30(14-16-50(23-27)25-43)29-12-10-11-13-34(29)48-37)33-19-32-35(20-36(33)57-5)49(4)39-45(32)15-17-51-24-28-18-31(28)44(9-2,38(45)51)40(60-26(3)52)47(39,56)42(54)59-7/h10-13,19-20,27-28,31,38-40,48,55-56H,8-9,14-18,21-25H2,1-7H3/t27-,28+,31+,38-,39+,40+,43-,44+,45+,46-,47?/m0/s1
• InChIKey: NCGOMPSMYUGVQC-RUNANZBPSA-N
• XLogP: 4.07
• TPSA: 154.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.02
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate?

The IUPAC name of methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate (CID 86344798) is methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate is CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3C(O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)[C@@H]6C[C@@H]6CN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate?

The InChIKey is NCGOMPSMYUGVQC-RUNANZBPSA-N. The full InChI is InChI=1S/C47H60N4O9/c1-8-43(55)21-27-22-46(41(53)58-6,37-30(14-16-50(23-27)25-43)29-12-10-11-13-34(29)48-37)33-19-32-35(20-36(33)57-5)49(4)39-45(32)15-17-51-24-28-18-31(28)44(9-2,38(45)51)40(60-26(3)52)47(39,56)42(54)59-7/h10-13,19-20,27-28,31,38-40,48,55-56H,8-9,14-18,21-25H2,1-7H3/t27-,28+,31+,38-,39+,40+,43-,44+,45+,46-,47?/m0/s1.

What are the key properties of methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate?

methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate has a molecular weight of 825.02 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,11R,12R,13R,15S,20R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate is sourced from PubChem (CID 86344798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).