methyl (1R,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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

C50H65N5O10S — CID 11228410

About methyl (1R,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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 11228410) has the molecular formula C50H65N5O10S and a molecular weight of 928.16 g/mol. Its IUPAC name is methyl (1R,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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: 11228410
• Molecular Formula: C50H65N5O10S
• Molecular Weight: 928.16 g/mol
• Exact Mass: 927.45
• IUPAC Name: methyl (1R,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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: CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(SCCNC(C)=O)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1
• InChI: InChI=1S/C50H65N5O10S/c1-9-46(60)25-31-26-49(44(58)63-7,40-33(14-19-54(27-31)28-46)34-22-32(12-13-37(34)52-40)66-21-17-51-29(3)56)36-23-35-38(24-39(36)62-6)53(5)42-48(35)16-20-55-18-11-15-47(10-2,41(48)55)43(65-30(4)57)50(42,61)45(59)64-8/h11-13,15,22-24,31,41-43,52,60-61H,9-10,14,16-21,25-28H2,1-8H3,(H,51,56)/t31-,41+,42?,43-,46+,47-,48-,49+,50+/m1/s1
• InChIKey: PECKERGJGUCXCX-LFSVZMPKSA-N
• XLogP: 4.22
• TPSA: 183.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.16
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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 11228410) is methyl (1R,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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 CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccc(SCCNC(C)=O)cc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1.

What is the InChIKey of methyl (1R,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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 PECKERGJGUCXCX-LFSVZMPKSA-N. The full InChI is InChI=1S/C50H65N5O10S/c1-9-46(60)25-31-26-49(44(58)63-7,40-33(14-19-54(27-31)28-46)34-22-32(12-13-37(34)52-40)66-21-17-51-29(3)56)36-23-35-38(24-39(36)62-6)53(5)42-48(35)16-20-55-18-11-15-47(10-2,41(48)55)43(65-30(4)57)50(42,61)45(59)64-8/h11-13,15,22-24,31,41-43,52,60-61H,9-10,14,16-21,25-28H2,1-8H3,(H,51,56)/t31-,41+,42?,43-,46+,47-,48-,49+,50+/m1/s1.

What are the key properties of methyl (1R,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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 928.16 g/mol, XLogP of 4.22, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,10S,11R,12R,19R)-4-[(13S,15S,17S)-7-(2-acetamidoethylsulfanyl)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-11-acetyloxy-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 11228410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).