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

C48H61F2N5O8 — CID 24964714

About methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(dimethylamino)-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-(dimethylamino)-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 24964714) has the molecular formula C48H61F2N5O8 and a molecular weight of 874.04 g/mol. Its IUPAC name is methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(dimethylamino)-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-(dimethylamino)-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: 24964714
• Molecular Formula: C48H61F2N5O8
• Molecular Weight: 874.04 g/mol
• Exact Mass: 873.45
• IUPAC Name: methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(dimethylamino)-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(N(C)C)cc86)C7)c(OC)cc5N(C)C4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)C32
• InChI: InChI=1S/C48H61F2N5O8/c1-10-45-15-11-17-55-19-16-46(39(45)55)33-22-34(37(60-7)23-36(33)53(6)40(46)48(59,43(58)62-9)41(45)63-27(2)56)47(42(57)61-8)24-28-20-29(44(3,49)50)26-54(25-28)18-14-31-32-21-30(52(4)5)12-13-35(32)51-38(31)47/h11-13,15,21-23,28-29,39-41,51,59H,10,14,16-20,24-26H2,1-9H3/t28?,29?,39?,40?,41-,45-,46?,47-,48+/m0/s1
• InChIKey: CIAFKNADYKVURT-LNALRHFBSA-N
• XLogP: 5.19
• TPSA: 137.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.04
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-(dimethylamino)-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-(dimethylamino)-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 24964714) is methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(dimethylamino)-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-(dimethylamino)-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-(dimethylamino)-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(N(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 (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(dimethylamino)-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 CIAFKNADYKVURT-LNALRHFBSA-N. The full InChI is InChI=1S/C48H61F2N5O8/c1-10-45-15-11-17-55-19-16-46(39(45)55)33-22-34(37(60-7)23-36(33)53(6)40(46)48(59,43(58)62-9)41(45)63-27(2)56)47(42(57)61-8)24-28-20-29(44(3,49)50)26-54(25-28)18-14-31-32-21-30(52(4)5)12-13-35(32)51-38(31)47/h11-13,15,21-23,28-29,39-41,51,59H,10,14,16-20,24-26H2,1-9H3/t28?,29?,39?,40?,41-,45-,46?,47-,48+/m0/s1.

What are the key properties of methyl (10R,11S,12S)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-7-(dimethylamino)-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-(dimethylamino)-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 874.04 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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-(dimethylamino)-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 24964714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).