2-(21-hydroxy-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

C40H44N2O8 — CID 78427188

About 2-(21-hydroxy-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-hydroxy-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 78427188) has the molecular formula C40H44N2O8 and a molecular weight of 680.80 g/mol. Its IUPAC name is 2-(21-hydroxy-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-hydroxy-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: 78427188
• Molecular Formula: C40H44N2O8
• Molecular Weight: 680.80 g/mol
• Exact Mass: 680.31
• IUPAC Name: 2-(21-hydroxy-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(O)c(OC)cc3c1C(C2)N(C)CC3
• InChI: InChI=1S/C40H44N2O8/c1-23(40(44)45)42(3)16-14-26-20-33(47-5)35-22-29(26)31(42)18-24-7-10-28(11-8-24)49-34-19-25(9-12-32(34)46-4)17-30-37-27(13-15-41(30)2)21-36(48-6)38(43)39(37)50-35/h7-12,19-23,30-31H,13-18H2,1-6H3,(H-,43,44,45)
• InChIKey: WWIBRWYKABMUPI-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.80
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
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-hydroxy-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-hydroxy-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 78427188) is 2-(21-hydroxy-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-hydroxy-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-hydroxy-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(O)c(OC)cc3c1C(C2)N(C)CC3.

What is the InChIKey of 2-(21-hydroxy-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 WWIBRWYKABMUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O8/c1-23(40(44)45)42(3)16-14-26-20-33(47-5)35-22-29(26)31(42)18-24-7-10-28(11-8-24)49-34-19-25(9-12-32(34)46-4)17-30-37-27(13-15-41(30)2)21-36(48-6)38(43)39(37)50-35/h7-12,19-23,30-31H,13-18H2,1-6H3,(H-,43,44,45).

What are the key properties of 2-(21-hydroxy-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-hydroxy-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 680.80 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(21-hydroxy-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 78427188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).