methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate

C41H50F3N3O7 — CID 87648453

About methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate

methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate (PubChem CID 87648453) has the molecular formula C41H50F3N3O7 and a molecular weight of 753.86 g/mol. Its IUPAC name is methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate
• PubChem CID: 87648453
• Molecular Formula: C41H50F3N3O7
• Molecular Weight: 753.86 g/mol
• Exact Mass: 753.36
• IUPAC Name: methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate
• SMILES: COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)[NH2+]CCCC(C)(C)C/C=C\c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C39H49N3O5.C2HF3O2/c1-39(2)18-11-17-28-21-30-32(24-34(28)45-3)41-31(26-13-7-5-8-14-26)23-35(30)47-29-22-33(38(44)46-4)42(25-29)37(43)36(40-20-12-19-39)27-15-9-6-10-16-27;3-2(4,5)1(6)7/h5,7-8,11,13-14,17,21,23-24,27,29,33,36,40H,6,9-10,12,15-16,18-20,22,25H2,1-4H3;(H,6,7)/b17-11-;/t29-,33+,36+;/m1./s1
• InChIKey: NFEKJHYIXRAXHJ-JPMAVFOXSA-N
• XLogP: 5.47
• TPSA: 134.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.86
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate?

The IUPAC name of methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate (CID 87648453) is methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate.

What is the SMILES notation for methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate?

The canonical SMILES for methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate is COC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C1CCCCC1)[NH2+]CCCC(C)(C)C/C=C\c1cc3c(cc(-c4ccccc4)nc3cc1OC)O2.O=C([O-])C(F)(F)F.

What is the InChIKey of methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate?

The InChIKey is NFEKJHYIXRAXHJ-JPMAVFOXSA-N. The full InChI is InChI=1S/C39H49N3O5.C2HF3O2/c1-39(2)18-11-17-28-21-30-32(24-34(28)45-3)41-31(26-13-7-5-8-14-26)23-35(30)47-29-22-33(38(44)46-4)42(25-29)37(43)36(40-20-12-19-39)27-15-9-6-10-16-27;3-2(4,5)1(6)7/h5,7-8,11,13-14,17,21,23-24,27,29,33,36,40H,6,9-10,12,15-16,18-20,22,25H2,1-4H3;(H,6,7)/b17-11-;/t29-,33+,36+;/m1./s1.

What are the key properties of methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate?

methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 753.86 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,5S,8S,15Z)-8-cyclohexyl-18-methoxy-13,13-dimethyl-7-oxo-22-phenyl-2-oxa-6,21-diaza-9-azoniatetracyclo[15.6.2.13,6.020,24]hexacosa-1(23),15,17(25),18,20(24),21-hexaene-5-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87648453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).