methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid

C46H58F3N5O9 — CID 90698994

About methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid

methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 90698994) has the molecular formula C46H58F3N5O9 and a molecular weight of 881.99 g/mol. Its IUPAC name is methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid
• PubChem CID: 90698994
• Molecular Formula: C46H58F3N5O9
• Molecular Weight: 881.99 g/mol
• Exact Mass: 881.42
• IUPAC Name: methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid
• SMILES: CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3C(O)(C(=O)NC)[C@H](O)[C@]5(CC)C=CCN6CCC43[C@@H]65)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C44H57N5O7.C2HF3O2/c1-7-40(53)22-26-23-43(39(52)56-6,34-28(14-18-48(24-26)25-40)27-12-9-10-13-31(27)46-34)30-20-29-32(21-33(30)55-5)47(4)36-42(29)16-19-49-17-11-15-41(8-2,35(42)49)37(50)44(36,54)38(51)45-3;3-2(4,5)1(6)7/h9-13,15,20-21,26,35-37,46,50,53-54H,7-8,14,16-19,22-25H2,1-6H3,(H,45,51);(H,6,7)/t26?,35-,36+,37+,40-,41+,42?,43-,44?;/m0./s1
• InChIKey: PWYZWIUIYCXRAH-IDHUYUEUSA-N
• XLogP: 3.63
• TPSA: 188.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.99
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid?

The IUPAC name of methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid (CID 90698994) is methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid?

The canonical SMILES for methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid is CC[C@]1(O)CC2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3C(O)(C(=O)NC)[C@H](O)[C@]5(CC)C=CCN6CCC43[C@@H]65)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid?

The InChIKey is PWYZWIUIYCXRAH-IDHUYUEUSA-N. The full InChI is InChI=1S/C44H57N5O7.C2HF3O2/c1-7-40(53)22-26-23-43(39(52)56-6,34-28(14-18-48(24-26)25-40)27-12-9-10-13-31(27)46-34)30-20-29-32(21-33(30)55-5)47(4)36-42(29)16-19-49-17-11-15-41(8-2,35(42)49)37(50)44(36,54)38(51)45-3;3-2(4,5)1(6)7/h9-13,15,20-21,26,35-37,46,50,53-54H,7-8,14,16-19,22-25H2,1-6H3,(H,45,51);(H,6,7)/t26?,35-,36+,37+,40-,41+,42?,43-,44?;/m0./s1.

What are the key properties of methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid?

methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 881.99 g/mol, XLogP of 3.63, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,17S)-17-ethyl-13-[(9R,11R,12R,19R)-12-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-10-(methylcarbamoyl)-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90698994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).