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)hexadecanoate

C53H70N2O8 — CID 78426510

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)hexadecanoate

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)hexadecanoate (PubChem CID 78426510) has the molecular formula C53H70N2O8 and a molecular weight of 863.15 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)hexadecanoate.

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)hexadecanoate
• PubChem CID: 78426510
• Molecular Formula: C53H70N2O8
• Molecular Weight: 863.15 g/mol
• Exact Mass: 862.51
• 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)hexadecanoate
• SMILES: CCCCCCCCCCCCCCC(C(=O)[O-])[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)c(O)c2O3)CCN1C
• InChI: InChI=1S/C53H70N2O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-43(53(57)58)55(3)29-27-38-33-46(60-5)48-35-41(38)44(55)31-36-20-23-40(24-21-36)62-47-32-37(22-25-45(47)59-4)30-42-50-39(26-28-54(42)2)34-49(61-6)51(56)52(50)63-48/h20-25,32-35,42-44H,7-19,26-31H2,1-6H3,(H-,56,57,58)
• InChIKey: LMHWCDTVJWETEN-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.15
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': '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)hexadecanoate?

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)hexadecanoate (CID 78426510) 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)hexadecanoate.

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)hexadecanoate?

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)hexadecanoate is CCCCCCCCCCCCCCC(C(=O)[O-])[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)c(O)c2O3)CCN1C.

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)hexadecanoate?

The InChIKey is LMHWCDTVJWETEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H70N2O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-43(53(57)58)55(3)29-27-38-33-46(60-5)48-35-41(38)44(55)31-36-20-23-40(24-21-36)62-47-32-37(22-25-45(47)59-4)30-42-50-39(26-28-54(42)2)34-49(61-6)51(56)52(50)63-48/h20-25,32-35,42-44H,7-19,26-31H2,1-6H3,(H-,56,57,58).

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)hexadecanoate?

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)hexadecanoate has a molecular weight of 863.15 g/mol, XLogP of 10.58, 18 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)hexadecanoate is sourced from PubChem (CID 78426510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).