(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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

C45H45F3N2O6 — CID 72708842

About (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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

(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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 72708842) has the molecular formula C45H45F3N2O6 and a molecular weight of 766.86 g/mol. Its IUPAC name is (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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: (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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: 72708842
• Molecular Formula: C45H45F3N2O6
• Molecular Weight: 766.86 g/mol
• Exact Mass: 766.32
• IUPAC Name: (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(-c3ccc(C(F)(F)F)cc3)c3c1[C@H](C2)N(C)CC3
• InChI: InChI=1S/C45H45F3N2O6/c1-49-19-17-29-24-37(52-4)39-25-33(29)34(49)21-26-7-14-31(15-8-26)55-38-23-27(9-16-36(38)51-3)22-35-41-32(18-20-50(35)2)40(42(53-5)44(54-6)43(41)56-39)28-10-12-30(13-11-28)45(46,47)48/h7-16,23-25,34-35H,17-22H2,1-6H3/t34-,35-/m0/s1
• InChIKey: XQORKCPTWLRJCW-PXLJZGITSA-N
• XLogP: 9.85
• TPSA: 61.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.86
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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 (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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 72708842) is (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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 (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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 (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(-c3ccc(C(F)(F)F)cc3)c3c1[C@H](C2)N(C)CC3.

What is the InChIKey of (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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 XQORKCPTWLRJCW-PXLJZGITSA-N. The full InChI is InChI=1S/C45H45F3N2O6/c1-49-19-17-29-24-37(52-4)39-25-33(29)34(49)21-26-7-14-31(15-8-26)55-38-23-27(9-16-36(38)51-3)22-35-41-32(18-20-50(35)2)40(42(53-5)44(54-6)43(41)56-39)28-10-12-30(13-11-28)45(46,47)48/h7-16,23-25,34-35H,17-22H2,1-6H3/t34-,35-/m0/s1.

What are the key properties of (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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?

(1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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 766.86 g/mol, XLogP of 9.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-19-[4-(trifluoromethyl)phenyl]-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 72708842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).