methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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

C51H61F2N5O9 — CID 24967569

About methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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 (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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 24967569) has the molecular formula C51H61F2N5O9 and a molecular weight of 926.07 g/mol. Its IUPAC name is methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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 (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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: 24967569
• Molecular Formula: C51H61F2N5O9
• Molecular Weight: 926.07 g/mol
• Exact Mass: 925.44
• IUPAC Name: methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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=CCN3CCC4(c5cc([C@@]6(C(=O)OC)CC7CC(C(C)(F)F)CN(CCc8c6[nH]c6ccc(-c9c(C)noc9C)cc86)C7)c(OC)cc5N(C)C4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)C32
• InChI: InChI=1S/C51H61F2N5O9/c1-10-48-15-11-17-58-19-16-49(42(48)58)35-22-36(39(63-7)23-38(35)56(6)43(49)51(62,46(61)65-9)44(48)66-29(4)59)50(45(60)64-8)24-30-20-32(47(5,52)53)26-57(25-30)18-14-33-34-21-31(12-13-37(34)54-41(33)50)40-27(2)55-67-28(40)3/h11-13,15,21-23,30,32,42-44,54,62H,10,14,16-20,24-26H2,1-9H3/t30?,32?,42?,43?,44-,48-,49?,50-,51+/m0/s1
• InChIKey: FHPFORCJHAJCTP-IVQGAWHESA-N
• XLogP: 6.39
• TPSA: 159.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.07
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
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 (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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 (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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 24967569) is methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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 (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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 (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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=CCN3CCC4(c5cc([C@@]6(C(=O)OC)CC7CC(C(C)(F)F)CN(CCc8c6[nH]c6ccc(-c9c(C)noc9C)cc86)C7)c(OC)cc5N(C)C4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)C32.

What is the InChIKey of methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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 FHPFORCJHAJCTP-IVQGAWHESA-N. The full InChI is InChI=1S/C51H61F2N5O9/c1-10-48-15-11-17-58-19-16-49(42(48)58)35-22-36(39(63-7)23-38(35)56(6)43(49)51(62,46(61)65-9)44(48)66-29(4)59)50(45(60)64-8)24-30-20-32(47(5,52)53)26-57(25-30)18-14-33-34-21-31(12-13-37(34)54-41(33)50)40-27(2)55-67-28(40)3/h11-13,15,21-23,30,32,42-44,54,62H,10,14,16-20,24-26H2,1-9H3/t30?,32?,42?,43?,44-,48-,49?,50-,51+/m0/s1.

What are the key properties of methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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 (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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 926.07 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(3,5-dimethyl-1,2-oxazol-4-yl)-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 24967569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).