methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C46H60N4O6 — CID 71143013

About methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 71143013) has the molecular formula C46H60N4O6 and a molecular weight of 765.01 g/mol. Its IUPAC name is methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• PubChem CID: 71143013
• Molecular Formula: C46H60N4O6
• Molecular Weight: 765.01 g/mol
• Exact Mass: 764.45
• IUPAC Name: methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• SMILES: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccc(C)cc34)[C@@](C)(c3cc4c(cc3C)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/C46H60N4O6/c1-9-43(53)24-30-23-42(6,37-31(14-18-49(25-30)26-43)32-20-27(3)12-13-35(32)47-37)33-22-34-36(21-28(33)4)48(7)39-45(34)16-19-50-17-11-15-44(10-2,38(45)50)40(56-29(5)51)46(39,54)41(52)55-8/h11-13,15,20-22,30,38-40,47,53-54H,9-10,14,16-19,23-26H2,1-8H3/t30-,38+,39?,40-,42-,43+,44-,45-,46?/m1/s1
• InChIKey: SHINAZNCEBRNGI-YUVDNMCNSA-N
• XLogP: 5.45
• TPSA: 118.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.01
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
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,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The IUPAC name of methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 71143013) is methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The canonical SMILES for methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccc(C)cc34)[C@@](C)(c3cc4c(cc3C)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,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The InChIKey is SHINAZNCEBRNGI-YUVDNMCNSA-N. The full InChI is InChI=1S/C46H60N4O6/c1-9-43(53)24-30-23-42(6,37-31(14-18-49(25-30)26-43)32-20-27(3)12-13-35(32)47-37)33-22-34-36(21-28(33)4)48(7)39-45(34)16-19-50-17-11-15-44(10-2,38(45)50)40(56-29(5)51)46(39,54)41(52)55-8/h11-13,15,20-22,30,38-40,47,53-54H,9-10,14,16-19,23-26H2,1-8H3/t30-,38+,39?,40-,42-,43+,44-,45-,46?/m1/s1.

What are the key properties of methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

methyl (1R,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13R,15R,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate has a molecular weight of 765.01 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 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,17S)-17-ethyl-17-hydroxy-7,13-dimethyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is sourced from PubChem (CID 71143013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).