2-[15-(carboxymethyl)-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]acetic acid

C41H46N2O10+2 — CID 78427331

About 2-[15-(carboxymethyl)-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]acetic acid

2-[15-(carboxymethyl)-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]acetic acid (PubChem CID 78427331) has the molecular formula C41H46N2O10+2 and a molecular weight of 726.82 g/mol. Its IUPAC name is 2-[15-(carboxymethyl)-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]acetic acid.

Molecular Properties

• Compound Name: 2-[15-(carboxymethyl)-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]acetic acid
• PubChem CID: 78427331
• Molecular Formula: C41H46N2O10+2
• Molecular Weight: 726.82 g/mol
• Exact Mass: 726.31
• IUPAC Name: 2-[15-(carboxymethyl)-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]acetic acid
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CC(=O)O)Oc1c(O)c(OC)cc3c1C(C2)[N+](C)(CC(=O)O)CC3
• InChI: InChI=1S/C41H44N2O10/c1-42(22-37(44)45)14-12-26-19-33(50-4)35-21-29(26)30(42)16-24-6-9-28(10-7-24)52-34-18-25(8-11-32(34)49-3)17-31-39-27(13-15-43(31,2)23-38(46)47)20-36(51-5)40(48)41(39)53-35/h6-11,18-21,30-31H,12-17,22-23H2,1-5H3,(H-2,44,45,46,47,48)/p+2
• InChIKey: QNKQFZJTWZWAJC-UHFFFAOYSA-P
• XLogP: 6.06
• TPSA: 140.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.82
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[15-(carboxymethyl)-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]acetic acid?

The IUPAC name of 2-[15-(carboxymethyl)-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]acetic acid (CID 78427331) is 2-[15-(carboxymethyl)-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]acetic acid.

What is the SMILES notation for 2-[15-(carboxymethyl)-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]acetic acid?

The canonical SMILES for 2-[15-(carboxymethyl)-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]acetic acid is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CC(=O)O)Oc1c(O)c(OC)cc3c1C(C2)[N+](C)(CC(=O)O)CC3.

What is the InChIKey of 2-[15-(carboxymethyl)-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]acetic acid?

The InChIKey is QNKQFZJTWZWAJC-UHFFFAOYSA-P. The full InChI is InChI=1S/C41H44N2O10/c1-42(22-37(44)45)14-12-26-19-33(50-4)35-21-29(26)30(42)16-24-6-9-28(10-7-24)52-34-18-25(8-11-32(34)49-3)17-31-39-27(13-15-43(31,2)23-38(46)47)20-36(51-5)40(48)41(39)53-35/h6-11,18-21,30-31H,12-17,22-23H2,1-5H3,(H-2,44,45,46,47,48)/p+2.

What are the key properties of 2-[15-(carboxymethyl)-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]acetic acid?

2-[15-(carboxymethyl)-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]acetic acid has a molecular weight of 726.82 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15-(carboxymethyl)-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]acetic acid is sourced from PubChem (CID 78427331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).