methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C45H55N5O6 — CID 162096887

About methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 162096887) has the molecular formula C45H55N5O6 and a molecular weight of 761.96 g/mol. Its IUPAC name is methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• PubChem CID: 162096887
• Molecular Formula: C45H55N5O6
• Molecular Weight: 761.96 g/mol
• Exact Mass: 761.42
• IUPAC Name: methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• SMILES: CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](NC=O)(c3cc4c(cc3C)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1
• InChI: InChI=1S/C45H55N5O6/c1-7-29-21-30-23-44(46-26-51,37-32(14-18-49(24-29)25-30)31-12-9-10-13-35(31)47-37)33-22-34-36(20-27(33)3)48(5)39-43(34)16-19-50-17-11-15-42(8-2,38(43)50)40(56-28(4)52)45(39,54)41(53)55-6/h9-13,15,20-22,26,30,38-40,47,54H,7-8,14,16-19,23-25H2,1-6H3,(H,46,51)/t30-,38-,39?,40+,42+,43+,44-,45-/m0/s1
• InChIKey: QTKLXNVBLYTZHY-LRQQNYJASA-N
• XLogP: 4.63
• TPSA: 127.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	761.96
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The IUPAC name of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 162096887) is methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate.

What is the SMILES notation for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The canonical SMILES for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is CCC1=C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](NC=O)(c3cc4c(cc3C)N(C)C3[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]45)C2)C1.

What is the InChIKey of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

The InChIKey is QTKLXNVBLYTZHY-LRQQNYJASA-N. The full InChI is InChI=1S/C45H55N5O6/c1-7-29-21-30-23-44(46-26-51,37-32(14-18-49(24-29)25-30)31-12-9-10-13-35(31)47-37)33-22-34-36(20-27(33)3)48(5)39-43(34)16-19-50-17-11-15-42(8-2,38(43)50)40(56-28(4)52)45(39,54)41(53)55-6/h9-13,15,20-22,26,30,38-40,47,54H,7-8,14,16-19,23-25H2,1-6H3,(H,46,51)/t30-,38-,39?,40+,42+,43+,44-,45-/m0/s1.

What are the key properties of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate has a molecular weight of 761.96 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R)-17-ethyl-13-formamido-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl]-10-hydroxy-5,8-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate is sourced from PubChem (CID 162096887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).