methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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

C45H57ClN4O6 — CID 157454061

About methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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 157454061) has the molecular formula C45H57ClN4O6 and a molecular weight of 785.43 g/mol. Its IUPAC name is methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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: 157454061
• Molecular Formula: C45H57ClN4O6
• Molecular Weight: 785.43 g/mol
• Exact Mass: 784.40
• IUPAC Name: methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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: CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccc(Cl)cc34)[C@@](C)(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/C45H57ClN4O6/c1-8-42(53)23-28-22-41(5,36-30(13-17-49(24-28)25-42)31-20-29(46)11-12-34(31)47-36)32-21-33-35(19-26(32)3)48(6)38-44(33)15-18-50-16-10-14-43(9-2,37(44)50)39(56-27(4)51)45(38,54)40(52)55-7/h10-12,14,19-21,28,37-39,47,53-54H,8-9,13,15-18,22-25H2,1-7H3/t28-,37+,38?,39-,41-,42+,43-,44-,45+/m1/s1
• InChIKey: NYVYBOKWQQVNSZ-HCTAQKOBSA-N
• XLogP: 5.79
• TPSA: 118.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.43
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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 157454061) is methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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 CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccc(Cl)cc34)[C@@](C)(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-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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 NYVYBOKWQQVNSZ-HCTAQKOBSA-N. The full InChI is InChI=1S/C45H57ClN4O6/c1-8-42(53)23-28-22-41(5,36-30(13-17-49(24-28)25-42)31-20-29(46)11-12-34(31)47-36)32-21-33-35(19-26(32)3)48(6)38-44(33)15-18-50-16-10-14-43(9-2,37(44)50)39(56-27(4)51)45(38,54)40(52)55-7/h10-12,14,19-21,28,37-39,47,53-54H,8-9,13,15-18,22-25H2,1-7H3/t28-,37+,38?,39-,41-,42+,43-,44-,45+/m1/s1.

What are the key properties of methyl (1R,10S,11R,12R,19R)-11-acetyloxy-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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 785.43 g/mol, XLogP of 5.79, 5 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-4-[(13R,15R,17S)-7-chloro-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-12-ethyl-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 157454061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).