methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate

C46H58F2N4O9S — CID 71120547

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate (PubChem CID 71120547) has the molecular formula C46H58F2N4O9S and a molecular weight of 881.05 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate
• PubChem CID: 71120547
• Molecular Formula: C46H58F2N4O9S
• Molecular Weight: 881.05 g/mol
• Exact Mass: 880.39
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate
• SMILES: CC[C@]12C=CCN3CC[C@@]4(C5=CC([C@@]6(C(=O)OC)C[C@H]7CC(C(C)(F)F)CN(Cc8c6[nH]c6ccc(S(C)=O)cc86)C7)C(OC)C=C5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
• InChI: InChI=1S/C46H58F2N4O9S/c1-9-43-13-10-15-52-16-14-44(37(43)52)31-19-32(35(58-5)20-34(31)50(4)38(44)46(56,41(55)60-7)39(43)61-25(2)53)45(40(54)59-6)21-26-17-27(42(3,47)48)23-51(22-26)24-30-29-18-28(62(8)57)11-12-33(29)49-36(30)45/h10-13,18-20,26-27,32,35,37-39,49,56H,9,14-17,21-24H2,1-8H3/t26-,27?,32?,35?,37+,38-,39-,43-,44-,45+,46+,62?/m1/s1
• InChIKey: AVPYOWPJXLENBY-RJTBWPCQSA-N
• XLogP: 4.46
• TPSA: 150.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.05
LogP ≤ 5	4.46
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 (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate?

The IUPAC name of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate (CID 71120547) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate.

What is the SMILES notation for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate?

The canonical SMILES for methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate is CC[C@]12C=CCN3CC[C@@]4(C5=CC([C@@]6(C(=O)OC)C[C@H]7CC(C(C)(F)F)CN(Cc8c6[nH]c6ccc(S(C)=O)cc86)C7)C(OC)C=C5N(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)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate?

The InChIKey is AVPYOWPJXLENBY-RJTBWPCQSA-N. The full InChI is InChI=1S/C46H58F2N4O9S/c1-9-43-13-10-15-52-16-14-44(37(43)52)31-19-32(35(58-5)20-34(31)50(4)38(44)46(56,41(55)60-7)39(43)61-25(2)53)45(40(54)59-6)21-26-17-27(42(3,47)48)23-51(22-26)24-30-29-18-28(62(8)57)11-12-33(29)49-36(30)45/h10-13,18-20,26-27,32,35,37-39,49,56H,9,14-17,21-24H2,1-8H3/t26-,27?,32?,35?,37+,38-,39-,43-,44-,45+,46+,62?/m1/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate?

methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate has a molecular weight of 881.05 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 12 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)-12-methoxycarbonyl-6-methylsulfinyl-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-2,6,13-triene-10-carboxylate is sourced from PubChem (CID 71120547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).