methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate

C48H60F2N4O9S — CID 42602465

About methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate

methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate (PubChem CID 42602465) has the molecular formula C48H60F2N4O9S and a molecular weight of 907.09 g/mol. Its IUPAC name is methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate
• PubChem CID: 42602465
• Molecular Formula: C48H60F2N4O9S
• Molecular Weight: 907.09 g/mol
• Exact Mass: 906.40
• IUPAC Name: methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate
• SMILES: CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)CC7CC(C(C)(F)F)CN(CCc8c6[nH]c6ccc(SCCO)cc86)C7)c(OC)cc5N(C)C4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)C32
• InChI: InChI=1S/C48H60F2N4O9S/c1-8-45-13-9-15-54-17-14-46(39(45)54)33-22-34(37(60-5)23-36(33)52(4)40(46)48(59,43(58)62-7)41(45)63-27(2)56)47(42(57)61-6)24-28-20-29(44(3,49)50)26-53(25-28)16-12-31-32-21-30(64-19-18-55)10-11-35(32)51-38(31)47/h9-11,13,21-23,28-29,39-41,51,55,59H,8,12,14-20,24-26H2,1-7H3/t28?,29?,39?,40?,41-,45-,46-,47+,48+/m1/s1
• InChIKey: FLOBSQGADUYBRD-CCGHCYPUSA-N
• XLogP: 5.21
• TPSA: 154.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	907.09
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate?

The IUPAC name of methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate (CID 42602465) is methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate?

The canonical SMILES for methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate is CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)CC7CC(C(C)(F)F)CN(CCc8c6[nH]c6ccc(SCCO)cc86)C7)c(OC)cc5N(C)C4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)C32.

What is the InChIKey of methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate?

The InChIKey is FLOBSQGADUYBRD-CCGHCYPUSA-N. The full InChI is InChI=1S/C48H60F2N4O9S/c1-8-45-13-9-15-54-17-14-46(39(45)54)33-22-34(37(60-5)23-36(33)52(4)40(46)48(59,43(58)62-7)41(45)63-27(2)56)47(42(57)61-6)24-28-20-29(44(3,49)50)26-53(25-28)16-12-31-32-21-30(64-19-18-55)10-11-35(32)51-38(31)47/h9-11,13,21-23,28-29,39-41,51,55,59H,8,12,14-20,24-26H2,1-7H3/t28?,29?,39?,40?,41-,45-,46-,47+,48+/m1/s1.

What are the key properties of methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate?

methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate has a molecular weight of 907.09 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(2-hydroxyethylsulfanyl)-13-methoxycarbonyl-1,11-diazatetracyclo[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-2,4,6,13-tetraene-10-carboxylate is sourced from PubChem (CID 42602465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).