methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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

C55H69N3O10S — CID 89342744

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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 89342744) has the molecular formula C55H69N3O10S and a molecular weight of 964.23 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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: 89342744
• Molecular Formula: C55H69N3O10S
• Molecular Weight: 964.23 g/mol
• Exact Mass: 963.47
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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: CC[C@]1(O)C[C@H]2CN(CCC3=C(Cc4ccc(SCc5ccc(OC)cc5)cc43)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C55H69N3O10S/c1-9-51(62)28-35-29-54(49(60)66-7,41-24-36-14-17-38(69-31-34-12-15-37(64-5)16-13-34)25-40(36)39(41)18-22-57(30-35)32-51)43-26-42-44(27-45(43)65-6)56(4)47-53(42)20-23-58-21-11-19-52(10-2,46(53)58)48(68-33(3)59)55(47,63)50(61)67-8/h11-17,19,25-27,35,43,45-48,62-63H,9-10,18,20-24,28-32H2,1-8H3/t35-,43?,45?,46+,47-,48-,51+,52-,53-,54-,55+/m1/s1
• InChIKey: LSBPSXIJFIQQBB-RGIOQSQCSA-N
• XLogP: 6.36
• TPSA: 147.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.23
LogP ≤ 5	6.36
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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 89342744) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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 CC[C@]1(O)C[C@H]2CN(CCC3=C(Cc4ccc(SCc5ccc(OC)cc5)cc43)[C@@](C(=O)OC)(C3C=C4C(=CC3OC)N(C)[C@H]3[C@@](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,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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 LSBPSXIJFIQQBB-RGIOQSQCSA-N. The full InChI is InChI=1S/C55H69N3O10S/c1-9-51(62)28-35-29-54(49(60)66-7,41-24-36-14-17-38(69-31-34-12-15-37(64-5)16-13-34)25-40(36)39(41)18-22-57(30-35)32-51)43-26-42-44(27-45(43)65-6)56(4)47-53(42)20-23-58-21-11-19-52(10-2,46(53)58)48(68-33(3)59)55(47,63)50(61)67-8/h11-17,19,25-27,35,43,45-48,62-63H,9-10,18,20-24,28-32H2,1-8H3/t35-,43?,45?,46+,47-,48-,51+,52-,53-,54-,55+/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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 964.23 g/mol, XLogP of 6.36, 11 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-12-ethyl-4-[(13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-7-[(4-methoxyphenyl)methylsulfanyl]-1-azatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-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 89342744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).