methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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

C52H64F2N4O8 — CID 42602386

About methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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 42602386) has the molecular formula C52H64F2N4O8 and a molecular weight of 911.10 g/mol. Its IUPAC name is methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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: 42602386
• Molecular Formula: C52H64F2N4O8
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.47
• IUPAC Name: methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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(C#CCC(C)C)cc86)C7)c(OC)cc5N(C)C4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)C32
• InChI: InChI=1S/C52H64F2N4O8/c1-10-49-18-12-20-58-22-19-50(43(49)58)37-25-38(41(63-7)26-40(37)56(6)44(50)52(62,47(61)65-9)45(49)66-31(4)59)51(46(60)64-8)27-33-23-34(48(5,53)54)29-57(28-33)21-17-35-36-24-32(14-11-13-30(2)3)15-16-39(36)55-42(35)51/h12,15-16,18,24-26,30,33-34,43-45,55,62H,10,13,17,19-23,27-29H2,1-9H3/t33?,34?,43?,44?,45-,49-,50-,51+,52+/m1/s1
• InChIKey: GUFXSVKGGMDDSI-UMUOXIMXSA-N
• XLogP: 6.52
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	911.10
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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 42602386) is methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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(C#CCC(C)C)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)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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 GUFXSVKGGMDDSI-UMUOXIMXSA-N. The full InChI is InChI=1S/C52H64F2N4O8/c1-10-49-18-12-20-58-22-19-50(43(49)58)37-25-38(41(63-7)26-40(37)56(6)44(50)52(62,47(61)65-9)45(49)66-31(4)59)51(46(60)64-8)27-33-23-34(48(5,53)54)29-57(28-33)21-17-35-36-24-32(14-11-13-30(2)3)15-16-39(36)55-42(35)51/h12,15-16,18,24-26,30,33-34,43-45,55,62H,10,13,17,19-23,27-29H2,1-9H3/t33?,34?,43?,44?,45-,49-,50-,51+,52+/m1/s1.

What are the key properties of methyl (1R,10S,11R,12R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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 911.10 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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)-13-methoxycarbonyl-7-(4-methylpent-1-ynyl)-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 42602386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).