4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid

C47H56N2O11+2 — CID 78427982

About 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid

4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid (PubChem CID 78427982) has the molecular formula C47H56N2O11+2 and a molecular weight of 824.97 g/mol. Its IUPAC name is 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid.

Molecular Properties

• Compound Name: 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid
• PubChem CID: 78427982
• Molecular Formula: C47H56N2O11+2
• Molecular Weight: 824.97 g/mol
• Exact Mass: 824.39
• IUPAC Name: 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CCCC(=O)O)Oc1c(OC(C)=O)c(OC)cc3c1C(C2)[N+](C)(CCCC(=O)O)CC3
• InChI: InChI=1S/C47H54N2O11/c1-29(50)58-46-42(57-6)27-33-18-22-49(3,20-8-10-44(53)54)37-24-31-13-16-38(55-4)40(25-31)59-34-14-11-30(12-15-34)23-36-35-28-41(60-47(46)45(33)37)39(56-5)26-32(35)17-21-48(36,2)19-7-9-43(51)52/h11-16,25-28,36-37H,7-10,17-24H2,1-6H3/p+2
• InChIKey: XDKSJSGDNJRKSG-UHFFFAOYSA-P
• XLogP: 7.84
• TPSA: 147.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.97
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid?

The IUPAC name of 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid (CID 78427982) is 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid.

What is the SMILES notation for 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid?

The canonical SMILES for 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CCCC(=O)O)Oc1c(OC(C)=O)c(OC)cc3c1C(C2)[N+](C)(CCCC(=O)O)CC3.

What is the InChIKey of 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid?

The InChIKey is XDKSJSGDNJRKSG-UHFFFAOYSA-P. The full InChI is InChI=1S/C47H54N2O11/c1-29(50)58-46-42(57-6)27-33-18-22-49(3,20-8-10-44(53)54)37-24-31-13-16-38(55-4)40(25-31)59-34-14-11-30(12-15-34)23-36-35-28-41(60-47(46)45(33)37)39(56-5)26-32(35)17-21-48(36,2)19-7-9-43(51)52/h11-16,25-28,36-37H,7-10,17-24H2,1-6H3/p+2.

What are the key properties of 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid?

4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid has a molecular weight of 824.97 g/mol, XLogP of 7.84, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[21-acetyloxy-15-(3-carboxypropyl)-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazoniaheptacyclo[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]butanoic acid is sourced from PubChem (CID 78427982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).