methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate

C52H60N4O10 — CID 89342520

About methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate

methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate (PubChem CID 89342520) has the molecular formula C52H60N4O10 and a molecular weight of 901.07 g/mol. Its IUPAC name is methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate
• PubChem CID: 89342520
• Molecular Formula: C52H60N4O10
• Molecular Weight: 901.07 g/mol
• Exact Mass: 900.43
• IUPAC Name: methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate
• SMILES: CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccc(-c5ccccc5)cc34)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C=O)[C@@]35O[C@]3(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN6CC[C@]45[C@@H]63)C2)C1
• InChI: InChI=1S/C52H60N4O10/c1-7-47(61)26-32-27-49(45(59)63-5,42-35(17-21-54(28-32)29-47)36-23-34(15-16-39(36)53-42)33-13-10-9-11-14-33)38-24-37-40(25-41(38)62-4)56(30-57)52-50(37)19-22-55-20-12-18-48(8-2,43(50)55)44(65-31(3)58)51(52,66-52)46(60)64-6/h9-16,18,23-25,30,32,38,41,43-44,53,61H,7-8,17,19-22,26-29H2,1-6H3/t32-,38?,41?,43+,44-,47?,48-,49+,50-,51+,52+/m1/s1
• InChIKey: YPPWFXVJAMYMAN-XKHYRUANSA-N
• XLogP: 5.19
• TPSA: 163.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.07
LogP ≤ 5	5.19
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?

The IUPAC name of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate (CID 89342520) is methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate.

What is the SMILES notation for methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?

The canonical SMILES for methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate is CCC1(O)C[C@H]2CN(CCc3c([nH]c4ccc(-c5ccccc5)cc34)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C=O)[C@@]35O[C@]3(C(=O)OC)[C@H](OC(C)=O)[C@]3(CC)C=CCN6CC[C@]45[C@@H]63)C2)C1.

What is the InChIKey of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?

The InChIKey is YPPWFXVJAMYMAN-XKHYRUANSA-N. The full InChI is InChI=1S/C52H60N4O10/c1-7-47(61)26-32-27-49(45(59)63-5,42-35(17-21-54(28-32)29-47)36-23-34(15-16-39(36)53-42)33-13-10-9-11-14-33)38-24-37-40(25-41(38)62-4)56(30-57)52-50(37)19-22-55-20-12-18-48(8-2,43(50)55)44(65-31(3)58)51(52,66-52)46(60)64-6/h9-16,18,23-25,30,32,38,41,43-44,53,61H,7-8,17,19-22,26-29H2,1-6H3/t32-,38?,41?,43+,44-,47?,48-,49+,50-,51+,52+/m1/s1.

What are the key properties of methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate?

methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate has a molecular weight of 901.07 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9S,11R,12R,13R,20S)-12-acetyloxy-13-ethyl-4-[(13S,15S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-phenyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-8-formyl-5-methoxy-10-oxa-8,17-diazahexacyclo[11.6.1.01,9.02,7.09,11.017,20]icosa-2,6,14-triene-11-carboxylate is sourced from PubChem (CID 89342520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).