methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate

C52H67N3O11 — CID 89342552

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate (PubChem CID 89342552) has the molecular formula C52H67N3O11 and a molecular weight of 910.12 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
• PubChem CID: 89342552
• Molecular Formula: C52H67N3O11
• Molecular Weight: 910.12 g/mol
• Exact Mass: 909.48
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate
• SMILES: CCOC(=O)/C=C/c1ccc2c(c1)C1=C(C2)[C@@](C(=O)OC)(C2C=C3C(=CC2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C[C@@H]2CN(CC1)C[C@](O)(CC)C2
• InChI: InChI=1S/C52H67N3O11/c1-9-48(60)27-33-28-51(46(58)63-7,37-24-34-15-13-32(14-16-42(57)65-11-3)23-36(34)35(37)17-21-54(29-33)30-48)39-25-38-40(26-41(39)62-6)53(5)44-50(38)19-22-55-20-12-18-49(10-2,43(50)55)45(66-31(4)56)52(44,61)47(59)64-8/h12-16,18,23,25-26,33,39,41,43-45,60-61H,9-11,17,19-22,24,27-30H2,1-8H3/b16-14+/t33-,39?,41?,43+,44-,45-,48+,49-,50-,51-,52+/m1/s1
• InChIKey: AAZQXFDOQFKWJP-YOJKPRJUSA-N
• XLogP: 4.63
• TPSA: 164.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.12
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate (CID 89342552) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate is CCOC(=O)/C=C/c1ccc2c(c1)C1=C(C2)[C@@](C(=O)OC)(C2C=C3C(=CC2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C[C@@H]2CN(CC1)C[C@](O)(CC)C2.

What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?

The InChIKey is AAZQXFDOQFKWJP-YOJKPRJUSA-N. The full InChI is InChI=1S/C52H67N3O11/c1-9-48(60)27-33-28-51(46(58)63-7,37-24-34-15-13-32(14-16-42(57)65-11-3)23-36(34)35(37)17-21-54(29-33)30-48)39-25-38-40(26-41(39)62-6)53(5)44-50(38)19-22-55-20-12-18-49(10-2,43(50)55)45(66-31(4)56)52(44,61)47(59)64-8/h12-16,18,23,25-26,33,39,41,43-45,60-61H,9-11,17,19-22,24,27-30H2,1-8H3/b16-14+/t33-,39?,41?,43+,44-,45-,48+,49-,50-,51-,52+/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate?

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate has a molecular weight of 910.12 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17S)-7-[(E)-3-ethoxy-3-oxoprop-1-enyl]-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,6,13-triene-10-carboxylate is sourced from PubChem (CID 89342552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).