methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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

C46H57F2N5O10S — CID 59729348

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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 59729348) has the molecular formula C46H57F2N5O10S and a molecular weight of 910.05 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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: 59729348
• Molecular Formula: C46H57F2N5O10S
• Molecular Weight: 910.05 g/mol
• Exact Mass: 909.38
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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)C[C@H]7CC(C(C)(F)F)CN(Cc8c6[nH]c6ccc(NS(C)(=O)=O)cc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
• InChI: InChI=1S/C46H57F2N5O10S/c1-9-43-13-10-15-53-16-14-44(37(43)53)31-19-32(35(60-5)20-34(31)51(4)38(44)46(57,41(56)62-7)39(43)63-25(2)54)45(40(55)61-6)21-26-17-27(42(3,47)48)23-52(22-26)24-30-29-18-28(50-64(8,58)59)11-12-33(29)49-36(30)45/h10-13,18-20,26-27,37-39,49-50,57H,9,14-17,21-24H2,1-8H3/t26-,27?,37+,38-,39-,43-,44-,45+,46+/m1/s1
• InChIKey: KPNPIAFMUFRADF-ZSXSNSBBSA-N
• XLogP: 4.45
• TPSA: 180.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.05
LogP ≤ 5	4.45
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,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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 59729348) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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)C[C@H]7CC(C(C)(F)F)CN(Cc8c6[nH]c6ccc(NS(C)(=O)=O)cc86)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-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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 KPNPIAFMUFRADF-ZSXSNSBBSA-N. The full InChI is InChI=1S/C46H57F2N5O10S/c1-9-43-13-10-15-53-16-14-44(37(43)53)31-19-32(35(60-5)20-34(31)51(4)38(44)46(57,41(56)62-7)39(43)63-25(2)54)45(40(55)61-6)21-26-17-27(42(3,47)48)23-52(22-26)24-30-29-18-28(50-64(8,58)59)11-12-33(29)49-36(30)45/h10-13,18-20,26-27,37-39,49-50,57H,9,14-17,21-24H2,1-8H3/t26-,27?,37+,38-,39-,43-,44-,45+,46+/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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 910.05 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-6-(methanesulfonamido)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-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 59729348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).