[(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol

C132H135F4N7O19 — CID 161032410

About [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol

[(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol (PubChem CID 161032410) has the molecular formula C132H135F4N7O19 and a molecular weight of 2199.55 g/mol. Its IUPAC name is [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol.

Molecular Properties

• Compound Name: [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol
• PubChem CID: 161032410
• Molecular Formula: C132H135F4N7O19
• Molecular Weight: 2199.55 g/mol
• Exact Mass: 2197.97
• IUPAC Name: [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol
• SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(CO)cc3CCN1C)Oc1c(OCc3ccc(F)cc3)c(OC)cc3c1[C@H](C2)N(C)CC3.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(CO)cc3CCN1C)Oc1c(OCc3cccc(OC(F)(F)F)c3)c(OC)cc3c1[C@H](C2)N(C)CC3.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(CO)cc3CCN1C)Oc1c(OCc3cccnc3)c(OC)cc3c1[C@H](C2)N(C)CC3
• InChI: InChI=1S/C45H45F3N2O7.C44H45FN2O6.C43H45N3O6/c1-49-16-14-30-22-32(25-51)39-24-35(30)36(49)19-27-8-11-33(12-9-27)55-40-21-28(10-13-38(40)52-3)20-37-42-31(15-17-50(37)2)23-41(53-4)43(44(42)56-39)54-26-29-6-5-7-34(18-29)57-45(46,47)48;1-46-17-15-30-22-32(25-48)39-24-35(30)36(46)19-27-7-12-34(13-8-27)52-40-21-29(9-14-38(40)49-3)20-37-42-31(16-18-47(37)2)23-41(50-4)43(44(42)53-39)51-26-28-5-10-33(45)11-6-28;1-45-16-13-30-21-32(25-47)38-23-34(30)35(45)18-27-7-10-33(11-8-27)51-39-20-28(9-12-37(39)48-3)19-36-41-31(14-17-46(36)2)22-40(49-4)42(43(41)52-38)50-26-29-6-5-15-44-24-29/h5-13,18,21-24,36-37,51H,14-17,19-20,25-26H2,1-4H3;5-14,21-24,36-37,48H,15-20,25-26H2,1-4H3;5-12,15,20-24,35-36,47H,13-14,16-19,25-26H2,1-4H3/t2*36-,37-;35-,36-/m000/s1
• InChIKey: TZUINLDKJHKYPI-HIIJWOEVSA-N
• XLogP: 25.08
• TPSA: 240.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2199.55
LogP ≤ 5	25.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol?

The IUPAC name of [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol (CID 161032410) is [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol.

What is the SMILES notation for [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol?

The canonical SMILES for [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol is COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(CO)cc3CCN1C)Oc1c(OCc3ccc(F)cc3)c(OC)cc3c1[C@H](C2)N(C)CC3.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(CO)cc3CCN1C)Oc1c(OCc3cccc(OC(F)(F)F)c3)c(OC)cc3c1[C@H](C2)N(C)CC3.COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(CO)cc3CCN1C)Oc1c(OCc3cccnc3)c(OC)cc3c1[C@H](C2)N(C)CC3.

What is the InChIKey of [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol?

The InChIKey is TZUINLDKJHKYPI-HIIJWOEVSA-N. The full InChI is InChI=1S/C45H45F3N2O7.C44H45FN2O6.C43H45N3O6/c1-49-16-14-30-22-32(25-51)39-24-35(30)36(49)19-27-8-11-33(12-9-27)55-40-21-28(10-13-38(40)52-3)20-37-42-31(15-17-50(37)2)23-41(53-4)43(44(42)56-39)54-26-29-6-5-7-34(18-29)57-45(46,47)48;1-46-17-15-30-22-32(25-48)39-24-35(30)36(46)19-27-7-12-34(13-8-27)52-40-21-29(9-14-38(40)49-3)20-37-42-31(16-18-47(37)2)23-41(50-4)43(44(42)53-39)51-26-28-5-10-33(45)11-6-28;1-45-16-13-30-21-32(25-47)38-23-34(30)35(45)18-27-7-10-33(11-8-27)51-39-20-28(9-12-37(39)48-3)19-36-41-31(14-17-46(36)2)22-40(49-4)42(43(41)52-38)50-26-29-6-5-15-44-24-29/h5-13,18,21-24,36-37,51H,14-17,19-20,25-26H2,1-4H3;5-14,21-24,36-37,48H,15-20,25-26H2,1-4H3;5-12,15,20-24,35-36,47H,13-14,16-19,25-26H2,1-4H3/t2*36-,37-;35-,36-/m000/s1.

What are the key properties of [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol?

[(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol has a molecular weight of 2199.55 g/mol, XLogP of 25.08, 19 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,14S)-9,20-dimethoxy-15,30-dimethyl-21-(pyridin-3-ylmethoxy)-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-dodecaen-25-yl]methanol;[(1S,14S)-9,20-dimethoxy-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-dodecaen-25-yl]methanol;[(1S,14S)-21-[(4-fluorophenyl)methoxy]-9,20-dimethoxy-15,30-dimethyl-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-dodecaen-25-yl]methanol is sourced from PubChem (CID 161032410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).