2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate

C41H45FN2O8 — CID 78427587

About 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate

2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate (PubChem CID 78427587) has the molecular formula C41H45FN2O8 and a molecular weight of 712.81 g/mol. Its IUPAC name is 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate.

Molecular Properties

• Compound Name: 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate
• PubChem CID: 78427587
• Molecular Formula: C41H45FN2O8
• Molecular Weight: 712.81 g/mol
• Exact Mass: 712.32
• IUPAC Name: 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)C(C)C(=O)[O-])Oc1c(OCF)c(OC)cc3c1C(C2)N(C)CC3
• InChI: InChI=1S/C41H45FN2O8/c1-24(41(45)46)44(3)16-14-27-20-34(48-5)36-22-30(27)32(44)18-25-7-10-29(11-8-25)51-35-19-26(9-12-33(35)47-4)17-31-38-28(13-15-43(31)2)21-37(49-6)39(50-23-42)40(38)52-36/h7-12,19-22,24,31-32H,13-18,23H2,1-6H3
• InChIKey: IFYAKFIQPYPGTE-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.81
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate?

The IUPAC name of 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate (CID 78427587) is 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate.

What is the SMILES notation for 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate?

The canonical SMILES for 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)C(C)C(=O)[O-])Oc1c(OCF)c(OC)cc3c1C(C2)N(C)CC3.

What is the InChIKey of 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate?

The InChIKey is IFYAKFIQPYPGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45FN2O8/c1-24(41(45)46)44(3)16-14-27-20-34(48-5)36-22-30(27)32(44)18-25-7-10-29(11-8-25)51-35-19-26(9-12-33(35)47-4)17-31-38-28(13-15-43(31)2)21-37(49-6)39(50-23-42)40(38)52-36/h7-12,19-22,24,31-32H,13-18,23H2,1-6H3.

What are the key properties of 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate?

2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate has a molecular weight of 712.81 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[21-(fluoromethoxy)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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-30-yl]propanoate is sourced from PubChem (CID 78427587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).