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)octanoate

C45H54N2O8 — CID 78426367

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)octanoate

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)octanoate (PubChem CID 78426367) has the molecular formula C45H54N2O8 and a molecular weight of 750.93 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)octanoate.

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)octanoate
• PubChem CID: 78426367
• Molecular Formula: C45H54N2O8
• Molecular Weight: 750.93 g/mol
• Exact Mass: 750.39
• 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)octanoate
• SMILES: CCCCCCC(C(=O)[O-])[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)c(O)c2O3)CCN1C
• InChI: InChI=1S/C45H54N2O8/c1-7-8-9-10-11-35(45(49)50)47(3)21-19-30-25-38(52-5)40-27-33(30)36(47)23-28-12-15-32(16-13-28)54-39-24-29(14-17-37(39)51-4)22-34-42-31(18-20-46(34)2)26-41(53-6)43(48)44(42)55-40/h12-17,24-27,34-36H,7-11,18-23H2,1-6H3,(H-,48,49,50)
• InChIKey: YNBKRWYCYKOZGX-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.93
LogP ≤ 5	7.46
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)octanoate?

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)octanoate (CID 78426367) 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)octanoate.

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)octanoate?

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)octanoate is CCCCCCC(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)octanoate?

The InChIKey is YNBKRWYCYKOZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54N2O8/c1-7-8-9-10-11-35(45(49)50)47(3)21-19-30-25-38(52-5)40-27-33(30)36(47)23-28-12-15-32(16-13-28)54-39-24-29(14-17-37(39)51-4)22-34-42-31(18-20-46(34)2)26-41(53-6)43(48)44(42)55-40/h12-17,24-27,34-36H,7-11,18-23H2,1-6H3,(H-,48,49,50).

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)octanoate?

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)octanoate has a molecular weight of 750.93 g/mol, XLogP of 7.46, 10 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)octanoate is sourced from PubChem (CID 78426367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).