9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene

C45H45F3N2O7 — CID 123694187

About 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene

9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene (PubChem CID 123694187) has the molecular formula C45H45F3N2O7 and a molecular weight of 782.86 g/mol. Its IUPAC name is 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene.

Molecular Properties

• Compound Name: 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
• PubChem CID: 123694187
• Molecular Formula: C45H45F3N2O7
• Molecular Weight: 782.86 g/mol
• Exact Mass: 782.32
• IUPAC Name: 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OCc3cccc(OC(F)(F)F)c3)c(OC)cc3c1C(C2)N(C)CC3
• InChI: InChI=1S/C45H45F3N2O7/c1-49-17-15-30-23-38(52-4)40-25-34(30)35(49)20-27-9-12-32(13-10-27)55-39-22-28(11-14-37(39)51-3)21-36-42-31(16-18-50(36)2)24-41(53-5)43(44(42)56-40)54-26-29-7-6-8-33(19-29)57-45(46,47)48/h6-14,19,22-25,35-36H,15-18,20-21,26H2,1-5H3
• InChIKey: YBVOOZVFPMJVGU-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 71.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.86
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene?

The IUPAC name of 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene (CID 123694187) is 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene.

What is the SMILES notation for 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene?

The canonical SMILES for 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OCc3cccc(OC(F)(F)F)c3)c(OC)cc3c1C(C2)N(C)CC3.

What is the InChIKey of 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene?

The InChIKey is YBVOOZVFPMJVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F3N2O7/c1-49-17-15-30-23-38(52-4)40-25-34(30)35(49)20-27-9-12-32(13-10-27)55-39-22-28(11-14-37(39)51-3)21-36-42-31(16-18-50(36)2)24-41(53-5)43(44(42)56-40)54-26-29-7-6-8-33(19-29)57-45(46,47)48/h6-14,19,22-25,35-36H,15-18,20-21,26H2,1-5H3.

What are the key properties of 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene?

9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene has a molecular weight of 782.86 g/mol, XLogP of 9.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9,20,25-trimethoxy-15,30-dimethyl-21-[[3-(trifluoromethoxy)phenyl]methoxy]-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene is sourced from PubChem (CID 123694187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).