2-[21-amino-15-(carboxylatomethyl)-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]acetate

C41H45N3O9 — CID 86342723

About 2-[21-amino-15-(carboxylatomethyl)-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]acetate

2-[21-amino-15-(carboxylatomethyl)-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]acetate (PubChem CID 86342723) has the molecular formula C41H45N3O9 and a molecular weight of 723.82 g/mol. Its IUPAC name is 2-[21-amino-15-(carboxylatomethyl)-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]acetate.

Molecular Properties

• Compound Name: 2-[21-amino-15-(carboxylatomethyl)-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]acetate
• PubChem CID: 86342723
• Molecular Formula: C41H45N3O9
• Molecular Weight: 723.82 g/mol
• Exact Mass: 723.32
• IUPAC Name: 2-[21-amino-15-(carboxylatomethyl)-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]acetate
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CC(=O)[O-])Oc1c(N)c(OC)cc3c1C(C2)[N+](C)(CC(=O)[O-])CC3
• InChI: InChI=1S/C41H45N3O9/c1-43(22-37(45)46)14-12-26-19-33(50-4)35-21-29(26)30(43)16-24-6-9-28(10-7-24)52-34-18-25(8-11-32(34)49-3)17-31-39-27(13-15-44(31,2)23-38(47)48)20-36(51-5)40(42)41(39)53-35/h6-11,18-21,30-31H,12-17,22-23,42H2,1-5H3
• InChIKey: XOVCQGJLTPENBV-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 152.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	723.82
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[21-amino-15-(carboxylatomethyl)-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]acetate?

The IUPAC name of 2-[21-amino-15-(carboxylatomethyl)-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]acetate (CID 86342723) is 2-[21-amino-15-(carboxylatomethyl)-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]acetate.

What is the SMILES notation for 2-[21-amino-15-(carboxylatomethyl)-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]acetate?

The canonical SMILES for 2-[21-amino-15-(carboxylatomethyl)-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]acetate is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CC(=O)[O-])Oc1c(N)c(OC)cc3c1C(C2)[N+](C)(CC(=O)[O-])CC3.

What is the InChIKey of 2-[21-amino-15-(carboxylatomethyl)-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]acetate?

The InChIKey is XOVCQGJLTPENBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O9/c1-43(22-37(45)46)14-12-26-19-33(50-4)35-21-29(26)30(43)16-24-6-9-28(10-7-24)52-34-18-25(8-11-32(34)49-3)17-31-39-27(13-15-44(31,2)23-38(47)48)20-36(51-5)40(42)41(39)53-35/h6-11,18-21,30-31H,12-17,22-23,42H2,1-5H3.

What are the key properties of 2-[21-amino-15-(carboxylatomethyl)-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]acetate?

2-[21-amino-15-(carboxylatomethyl)-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]acetate has a molecular weight of 723.82 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[21-amino-15-(carboxylatomethyl)-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]acetate is sourced from PubChem (CID 86342723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).