methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

C49H66N6O8S2 — CID 90668778

About methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (PubChem CID 90668778) has the molecular formula C49H66N6O8S2 and a molecular weight of 931.23 g/mol. Its IUPAC name is methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• PubChem CID: 90668778
• Molecular Formula: C49H66N6O8S2
• Molecular Weight: 931.23 g/mol
• Exact Mass: 930.44
• IUPAC Name: methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• SMILES: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCSSCCNC(C)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1
• InChI: InChI=1S/C49H66N6O8S2/c1-7-45(60)26-31-27-48(44(59)63-6,39-33(14-20-54(28-31)29-45)32-12-9-10-13-36(32)52-39)35-24-34-37(25-38(35)62-5)53(4)41-47(34)16-21-55-19-11-15-46(8-2,40(47)55)42(57)49(41,61)43(58)51-18-23-65-64-22-17-50-30(3)56/h9-13,15,24-25,31,40-42,52,57,60-61H,7-8,14,16-23,26-29H2,1-6H3,(H,50,56)(H,51,58)/t31-,40+,41-,42-,45+,46-,47-,48+,49+/m1/s1
• InChIKey: RCTUVGMUDMHXJK-BUQSSXLUSA-N
• XLogP: 3.88
• TPSA: 179.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.23
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The IUPAC name of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (CID 90668778) is methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

What is the SMILES notation for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The canonical SMILES for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)NCCSSCCNC(C)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1.

What is the InChIKey of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The InChIKey is RCTUVGMUDMHXJK-BUQSSXLUSA-N. The full InChI is InChI=1S/C49H66N6O8S2/c1-7-45(60)26-31-27-48(44(59)63-6,39-33(14-20-54(28-31)29-45)32-12-9-10-13-36(32)52-39)35-24-34-37(25-38(35)62-5)53(4)41-47(34)16-21-55-19-11-15-46(8-2,40(47)55)42(57)49(41,61)43(58)51-18-23-65-64-22-17-50-30(3)56/h9-13,15,24-25,31,40-42,52,57,60-61H,7-8,14,16-23,26-29H2,1-6H3,(H,50,56)(H,51,58)/t31-,40+,41-,42-,45+,46-,47-,48+,49+/m1/s1.

What are the key properties of methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate has a molecular weight of 931.23 g/mol, XLogP of 3.88, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15S,17S)-13-[(1R,9R,10S,11R,12R,19R)-10-[2-(2-acetamidoethyldisulfanyl)ethylcarbamoyl]-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is sourced from PubChem (CID 90668778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).