methyl (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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

C47H55N5O8 — CID 71143374

About methyl (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 71143374) has the molecular formula C47H55N5O8 and a molecular weight of 817.98 g/mol. Its IUPAC name is methyl (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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: 71143374
• Molecular Formula: C47H55N5O8
• Molecular Weight: 817.98 g/mol
• Exact Mass: 817.41
• IUPAC Name: methyl (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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: CCC1=C[C@@H]2CN(CCc3c([nH]c4ccc(C#N)cc34)[C@@](C(=O)OC)(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/C47H55N5O8/c1-8-28-19-30-23-46(42(54)58-6,38-31(13-17-51(25-28)26-30)32-20-29(24-48)11-12-35(32)49-38)34-21-33-36(22-37(34)57-5)50(4)40-45(33)15-18-52-16-10-14-44(9-2,39(45)52)41(60-27(3)53)47(40,56)43(55)59-7/h10-12,14,19-22,30,39-41,49,56H,8-9,13,15-18,23,25-26H2,1-7H3/t30-,39-,40?,41+,44+,45+,46-,47?/m0/s1
• InChIKey: OUVKZYLSMHDYMR-IUCXMKKRSA-N
• XLogP: 4.67
• TPSA: 157.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.98
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 71143374) is methyl (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 CCC1=C[C@@H]2CN(CCc3c([nH]c4ccc(C#N)cc34)[C@@](C(=O)OC)(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-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 OUVKZYLSMHDYMR-IUCXMKKRSA-N. The full InChI is InChI=1S/C47H55N5O8/c1-8-28-19-30-23-46(42(54)58-6,38-31(13-17-51(25-28)26-30)32-20-29(24-48)11-12-35(32)49-38)34-21-33-36(22-37(34)57-5)50(4)40-45(33)15-18-52-16-10-14-44(9-2,39(45)52)41(60-27(3)53)47(40,56)43(55)59-7/h10-12,14,19-22,30,39-41,49,56H,8-9,13,15-18,23,25-26H2,1-7H3/t30-,39-,40?,41+,44+,45+,46-,47?/m0/s1.

What are the key properties of methyl (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 817.98 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,11R,12R,19R)-11-acetyloxy-4-[(13S,15R)-7-cyano-17-ethyl-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8,16-pentaen-13-yl]-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 71143374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).