8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate

C53H68N2O10 — CID 78427593

About 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate

8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate (PubChem CID 78427593) has the molecular formula C53H68N2O10 and a molecular weight of 893.13 g/mol. Its IUPAC name is 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate.

Molecular Properties

• Compound Name: 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate
• PubChem CID: 78427593
• Molecular Formula: C53H68N2O10
• Molecular Weight: 893.13 g/mol
• Exact Mass: 892.49
• IUPAC Name: 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CCCCCCCC(=O)[O-])Oc1c(O)c(OC)cc3c1C(C2)[N+](C)(CCCCCCCC(=O)[O-])CC3
• InChI: InChI=1S/C53H68N2O10/c1-54(26-14-10-6-8-12-16-49(56)57)28-24-38-33-45(62-4)47-35-41(38)42(54)30-36-18-21-40(22-19-36)64-46-32-37(20-23-44(46)61-3)31-43-51-39(34-48(63-5)52(60)53(51)65-47)25-29-55(43,2)27-15-11-7-9-13-17-50(58)59/h18-23,32-35,42-43H,6-17,24-31H2,1-5H3,(H-2,56,57,58,59,60)
• InChIKey: KTGLSFKNVBUGPR-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 146.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.13
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate?

The IUPAC name of 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate (CID 78427593) is 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate.

What is the SMILES notation for 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate?

The canonical SMILES for 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CCCCCCCC(=O)[O-])Oc1c(O)c(OC)cc3c1C(C2)[N+](C)(CCCCCCCC(=O)[O-])CC3.

What is the InChIKey of 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate?

The InChIKey is KTGLSFKNVBUGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H68N2O10/c1-54(26-14-10-6-8-12-16-49(56)57)28-24-38-33-45(62-4)47-35-41(38)42(54)30-36-18-21-40(22-19-36)64-46-32-37(20-23-44(46)61-3)31-43-51-39(34-48(63-5)52(60)53(51)65-47)25-29-55(43,2)27-15-11-7-9-13-17-50(58)59/h18-23,32-35,42-43H,6-17,24-31H2,1-5H3,(H-2,56,57,58,59,60).

What are the key properties of 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate?

8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate has a molecular weight of 893.13 g/mol, XLogP of 8.07, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[15-(7-carboxylatoheptyl)-21-hydroxy-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]octanoate is sourced from PubChem (CID 78427593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).