methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

C44H58N4O5 — CID 45115569

About methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (PubChem CID 45115569) has the molecular formula C44H58N4O5 and a molecular weight of 722.97 g/mol. Its IUPAC name is methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-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,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
• PubChem CID: 45115569
• Molecular Formula: C44H58N4O5
• Molecular Weight: 722.97 g/mol
• Exact Mass: 722.44
• IUPAC Name: methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-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]c4ccccc34)[C@H](C)[C@H]2c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)[C@H](C)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1
• InChI: InChI=1S/C44H58N4O5/c1-8-41(50)23-28-24-47(25-41)19-15-30-29-13-10-11-14-33(29)45-37(30)26(3)36(28)31-21-32-34(22-35(31)52-6)46(5)39-43(32)17-20-48-18-12-16-42(9-2,38(43)48)27(4)44(39,51)40(49)53-7/h10-14,16,21-22,26-28,36,38-39,45,50-51H,8-9,15,17-20,23-25H2,1-7H3/t26-,27-,28+,36-,38+,39-,41+,42+,43-,44-/m1/s1
• InChIKey: DYMGKGGYWQGLQH-ZENFZCHMSA-N
• XLogP: 5.73
• TPSA: 101.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.97
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-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,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate (CID 45115569) is methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-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,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-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,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-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]c4ccccc34)[C@H](C)[C@H]2c2cc3c(cc2OC)N(C)[C@H]2[C@@](O)(C(=O)OC)[C@H](C)[C@]4(CC)C=CCN5CC[C@]32[C@@H]54)C1.

What is the InChIKey of methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-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 DYMGKGGYWQGLQH-ZENFZCHMSA-N. The full InChI is InChI=1S/C44H58N4O5/c1-8-41(50)23-28-24-47(25-41)19-15-30-29-13-10-11-14-33(29)45-37(30)26(3)36(28)31-21-32-34(22-35(31)52-6)46(5)39-43(32)17-20-48-18-12-16-42(9-2,38(43)48)27(4)44(39,51)40(49)53-7/h10-14,16,21-22,26-28,36,38-39,45,50-51H,8-9,15,17-20,23-25H2,1-7H3/t26-,27-,28+,36-,38+,39-,41+,42+,43-,44-/m1/s1.

What are the key properties of methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-dimethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate?

methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-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 722.97 g/mol, XLogP of 5.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9R,10R,11R,12S,19S)-12-ethyl-4-[(13R,14S,15R,17S)-17-ethyl-17-hydroxy-13-methyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-14-yl]-10-hydroxy-5-methoxy-8,11-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 45115569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).