2-[15-(1-carboxypentyl)-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]hexanoic acid

C49H62N2O10+2 — CID 86342917

About 2-[15-(1-carboxypentyl)-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]hexanoic acid

2-[15-(1-carboxypentyl)-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]hexanoic acid (PubChem CID 86342917) has the molecular formula C49H62N2O10+2 and a molecular weight of 839.04 g/mol. Its IUPAC name is 2-[15-(1-carboxypentyl)-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]hexanoic acid.

Molecular Properties

• Compound Name: 2-[15-(1-carboxypentyl)-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]hexanoic acid
• PubChem CID: 86342917
• Molecular Formula: C49H62N2O10+2
• Molecular Weight: 839.04 g/mol
• Exact Mass: 838.44
• IUPAC Name: 2-[15-(1-carboxypentyl)-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]hexanoic acid
• SMILES: CCCCC(C(=O)O)[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)c(O)c2O3)CC[N+]1(C)C(CCCC)C(=O)O
• InChI: InChI=1S/C49H60N2O10/c1-8-10-12-36(48(53)54)50(3)22-20-32-27-41(58-6)43-29-35(32)38(50)24-30-14-17-34(18-15-30)60-42-26-31(16-19-40(42)57-5)25-39-45-33(28-44(59-7)46(52)47(45)61-43)21-23-51(39,4)37(49(55)56)13-11-9-2/h14-19,26-29,36-39H,8-13,20-25H2,1-7H3,(H-2,52,53,54,55,56)/p+2
• InChIKey: CVZRELMSGCBMQT-UHFFFAOYSA-P
• XLogP: 9.18
• TPSA: 140.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.04
LogP ≤ 5	9.18
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-(1-carboxypentyl)-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]hexanoic acid?

The IUPAC name of 2-[15-(1-carboxypentyl)-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]hexanoic acid (CID 86342917) is 2-[15-(1-carboxypentyl)-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]hexanoic acid.

What is the SMILES notation for 2-[15-(1-carboxypentyl)-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]hexanoic acid?

The canonical SMILES for 2-[15-(1-carboxypentyl)-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]hexanoic acid is CCCCC(C(=O)O)[N+]1(C)CCc2cc(OC)c3cc2C1Cc1ccc(cc1)Oc1cc(ccc1OC)CC1c2c(cc(OC)c(O)c2O3)CC[N+]1(C)C(CCCC)C(=O)O.

What is the InChIKey of 2-[15-(1-carboxypentyl)-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]hexanoic acid?

The InChIKey is CVZRELMSGCBMQT-UHFFFAOYSA-P. The full InChI is InChI=1S/C49H60N2O10/c1-8-10-12-36(48(53)54)50(3)22-20-32-27-41(58-6)43-29-35(32)38(50)24-30-14-17-34(18-15-30)60-42-26-31(16-19-40(42)57-5)25-39-45-33(28-44(59-7)46(52)47(45)61-43)21-23-51(39,4)37(49(55)56)13-11-9-2/h14-19,26-29,36-39H,8-13,20-25H2,1-7H3,(H-2,52,53,54,55,56)/p+2.

What are the key properties of 2-[15-(1-carboxypentyl)-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]hexanoic acid?

2-[15-(1-carboxypentyl)-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]hexanoic acid has a molecular weight of 839.04 g/mol, XLogP of 9.18, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[15-(1-carboxypentyl)-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]hexanoic acid is sourced from PubChem (CID 86342917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).