9-(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)nonanoic acid

C46H57N2O8+ — CID 78426513

About 9-(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)nonanoic acid

9-(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)nonanoic acid (PubChem CID 78426513) has the molecular formula C46H57N2O8+ and a molecular weight of 765.97 g/mol. Its IUPAC name is 9-(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)nonanoic acid.

Molecular Properties

• Compound Name: 9-(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)nonanoic acid
• PubChem CID: 78426513
• Molecular Formula: C46H57N2O8+
• Molecular Weight: 765.97 g/mol
• Exact Mass: 765.41
• IUPAC Name: 9-(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)nonanoic acid
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CCCCCCCCC(=O)O)Oc1c(O)c(OC)cc3c1C(C2)N(C)CC3
• InChI: InChI=1S/C46H56N2O8/c1-47-21-19-33-28-42(54-5)45(51)46-44(33)36(47)24-31-15-18-38(52-3)40(26-31)55-34-16-13-30(14-17-34)25-37-35-29-41(56-46)39(53-4)27-32(35)20-23-48(37,2)22-11-9-7-6-8-10-12-43(49)50/h13-18,26-29,36-37H,6-12,19-25H2,1-5H3,(H-,49,50,51)/p+1
• InChIKey: WRLXQYJTTLLRQE-UHFFFAOYSA-O
• XLogP: 9.19
• TPSA: 106.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.97
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(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)nonanoic acid?

The IUPAC name of 9-(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)nonanoic acid (CID 78426513) is 9-(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)nonanoic acid.

What is the SMILES notation for 9-(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)nonanoic acid?

The canonical SMILES for 9-(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)nonanoic acid is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CCCCCCCCC(=O)O)Oc1c(O)c(OC)cc3c1C(C2)N(C)CC3.

What is the InChIKey of 9-(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)nonanoic acid?

The InChIKey is WRLXQYJTTLLRQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H56N2O8/c1-47-21-19-33-28-42(54-5)45(51)46-44(33)36(47)24-31-15-18-38(52-3)40(26-31)55-34-16-13-30(14-17-34)25-37-35-29-41(56-46)39(53-4)27-32(35)20-23-48(37,2)22-11-9-7-6-8-10-12-43(49)50/h13-18,26-29,36-37H,6-12,19-25H2,1-5H3,(H-,49,50,51)/p+1.

What are the key properties of 9-(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)nonanoic acid?

9-(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)nonanoic acid has a molecular weight of 765.97 g/mol, XLogP of 9.19, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(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)nonanoic acid is sourced from PubChem (CID 78426513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).