2-(21-acetyloxy-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)dodecanoic acid

C51H65N2O9+ — CID 78427195

About 2-(21-acetyloxy-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)dodecanoic acid

2-(21-acetyloxy-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)dodecanoic acid (PubChem CID 78427195) has the molecular formula C51H65N2O9+ and a molecular weight of 850.09 g/mol. Its IUPAC name is 2-(21-acetyloxy-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)dodecanoic acid.

Molecular Properties

• Compound Name: 2-(21-acetyloxy-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)dodecanoic acid
• PubChem CID: 78427195
• Molecular Formula: C51H65N2O9+
• Molecular Weight: 850.09 g/mol
• Exact Mass: 849.47
• IUPAC Name: 2-(21-acetyloxy-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)dodecanoic acid
• SMILES: CCCCCCCCCCC(C(=O)O)[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)c(OC(C)=O)c2O3)CCN1C
• InChI: InChI=1S/C51H64N2O9/c1-8-9-10-11-12-13-14-15-16-41(51(55)56)53(4)26-24-36-30-44(58-6)46-32-39(36)42(53)28-34-17-20-38(21-18-34)61-45-29-35(19-22-43(45)57-5)27-40-48-37(23-25-52(40)3)31-47(59-7)49(50(48)62-46)60-33(2)54/h17-22,29-32,40-42H,8-16,23-28H2,1-7H3/p+1
• InChIKey: JXGBHBGTKWVJND-UHFFFAOYSA-O
• XLogP: 10.58
• TPSA: 112.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.09
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(21-acetyloxy-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)dodecanoic acid?

The IUPAC name of 2-(21-acetyloxy-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)dodecanoic acid (CID 78427195) is 2-(21-acetyloxy-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)dodecanoic acid.

What is the SMILES notation for 2-(21-acetyloxy-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)dodecanoic acid?

The canonical SMILES for 2-(21-acetyloxy-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)dodecanoic acid is CCCCCCCCCCC(C(=O)O)[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)c(OC(C)=O)c2O3)CCN1C.

What is the InChIKey of 2-(21-acetyloxy-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)dodecanoic acid?

The InChIKey is JXGBHBGTKWVJND-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H64N2O9/c1-8-9-10-11-12-13-14-15-16-41(51(55)56)53(4)26-24-36-30-44(58-6)46-32-39(36)42(53)28-34-17-20-38(21-18-34)61-45-29-35(19-22-43(45)57-5)27-40-48-37(23-25-52(40)3)31-47(59-7)49(50(48)62-46)60-33(2)54/h17-22,29-32,40-42H,8-16,23-28H2,1-7H3/p+1.

What are the key properties of 2-(21-acetyloxy-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)dodecanoic acid?

2-(21-acetyloxy-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)dodecanoic acid has a molecular weight of 850.09 g/mol, XLogP of 10.58, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(21-acetyloxy-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)dodecanoic acid is sourced from PubChem (CID 78427195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).