methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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

C46H54F2N4O8 — CID 59281094

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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 59281094) has the molecular formula C46H54F2N4O8 and a molecular weight of 828.95 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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: 59281094
• Molecular Formula: C46H54F2N4O8
• Molecular Weight: 828.95 g/mol
• Exact Mass: 828.39
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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)CC7C=C(C(C)(F)F)CN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
• InChI: InChI=1S/C46H54F2N4O8/c1-8-43-15-11-17-52-19-16-44(37(43)52)31-21-32(35(57-5)22-34(31)50(4)38(44)46(56,41(55)59-7)39(43)60-26(2)53)45(40(54)58-6)23-27-20-28(42(3,47)48)25-51(24-27)18-14-30-29-12-9-10-13-33(29)49-36(30)45/h9-13,15,20-22,27,37-39,49,56H,8,14,16-19,23-25H2,1-7H3/t27?,37-,38+,39+,43+,44+,45-,46-/m0/s1
• InChIKey: VVIUDOXEIHZQHB-DFBHBAMESA-N
• XLogP: 5.04
• TPSA: 133.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.95
LogP ≤ 5	5.04
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'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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 59281094) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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)CC7C=C(C(C)(F)F)CN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32.

What is the InChIKey of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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 VVIUDOXEIHZQHB-DFBHBAMESA-N. The full InChI is InChI=1S/C46H54F2N4O8/c1-8-43-15-11-17-52-19-16-44(37(43)52)31-21-32(35(57-5)22-34(31)50(4)38(44)46(56,41(55)59-7)39(43)60-26(2)53)45(40(54)58-6)23-27-20-28(42(3,47)48)25-51(24-27)18-14-30-29-12-9-10-13-33(29)49-36(30)45/h9-13,15,20-22,27,37-39,49,56H,8,14,16-19,23-25H2,1-7H3/t27?,37-,38+,39+,43+,44+,45-,46-/m0/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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 828.95 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-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 59281094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).