methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate

C47H56F2N4O9S — CID 24757000

About methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-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,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (PubChem CID 24757000) has the molecular formula C47H56F2N4O9S and a molecular weight of 891.05 g/mol. Its IUPAC name is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-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,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
• PubChem CID: 24757000
• Molecular Formula: C47H56F2N4O9S
• Molecular Weight: 891.05 g/mol
• Exact Mass: 890.37
• IUPAC Name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-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]7C[C@@H](C(C)(F)F)CN(CCc8c6[nH]c6ccc(SC)cc86)C7)c(OC)cc5N(C=O)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
• InChI: InChI=1S/C47H56F2N4O9S/c1-8-44-13-9-15-52-17-14-45(38(44)52)32-20-33(36(59-4)21-35(32)53(25-54)39(45)47(58,42(57)61-6)40(44)62-26(2)55)46(41(56)60-5)22-27-18-28(43(3,48)49)24-51(23-27)16-12-30-31-19-29(63-7)10-11-34(31)50-37(30)46/h9-11,13,19-21,25,27-28,38-40,50,58H,8,12,14-18,22-24H2,1-7H3/t27-,28+,38-,39+,40+,44+,45+,46-,47-/m0/s1
• InChIKey: NIAKDWIALYCVHO-DJZUDMGJSA-N
• XLogP: 5.37
• TPSA: 150.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.05
LogP ≤ 5	5.37
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': 'aldehyde', '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,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-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,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate (CID 24757000) is methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-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,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-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,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-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]7C[C@@H](C(C)(F)F)CN(CCc8c6[nH]c6ccc(SC)cc86)C7)c(OC)cc5N(C=O)[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,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate?

The InChIKey is NIAKDWIALYCVHO-DJZUDMGJSA-N. The full InChI is InChI=1S/C47H56F2N4O9S/c1-8-44-13-9-15-52-17-14-45(38(44)52)32-20-33(36(59-4)21-35(32)53(25-54)39(45)47(58,42(57)61-6)40(44)62-26(2)55)46(41(56)60-5)22-27-18-28(43(3,48)49)24-51(23-27)16-12-30-31-19-29(63-7)10-11-34(31)50-37(30)46/h9-11,13,19-21,25,27-28,38-40,50,58H,8,12,14-18,22-24H2,1-7H3/t27-,28+,38-,39+,40+,44+,45+,46-,47-/m0/s1.

What are the key properties of methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(13S,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-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,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-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 891.05 g/mol, XLogP of 5.37, 9 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-[(13S,15S,17R)-17-(1,1-difluoroethyl)-13-methoxycarbonyl-7-methylsulfanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-5-methoxy-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 24757000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).