7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride

C44H54Cl2N2O8 — CID 78426373

About 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride

7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride (PubChem CID 78426373) has the molecular formula C44H54Cl2N2O8 and a molecular weight of 809.83 g/mol. Its IUPAC name is 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride.

Molecular Properties

• Compound Name: 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride
• PubChem CID: 78426373
• Molecular Formula: C44H54Cl2N2O8
• Molecular Weight: 809.83 g/mol
• Exact Mass: 808.33
• IUPAC Name: 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CCCCCCC(=O)[O-])Oc1c(O)c(OC)cc3c1C(C2)N(C)CC3.Cl.Cl
• InChI: InChI=1S/C44H52N2O8.2ClH/c1-45-19-17-31-26-40(52-5)43(49)44-42(31)34(45)22-29-13-16-36(50-3)38(24-29)53-32-14-11-28(12-15-32)23-35-33-27-39(54-44)37(51-4)25-30(33)18-21-46(35,2)20-9-7-6-8-10-41(47)48;;/h11-16,24-27,34-35H,6-10,17-23H2,1-5H3,(H-,47,48,49);2*1H
• InChIKey: RQEGHDLEAUIGDM-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.83
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride?

The IUPAC name of 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride (CID 78426373) is 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride.

What is the SMILES notation for 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride?

The canonical SMILES for 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride is COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CC[N+]1(C)CCCCCCC(=O)[O-])Oc1c(O)c(OC)cc3c1C(C2)N(C)CC3.Cl.Cl.

What is the InChIKey of 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride?

The InChIKey is RQEGHDLEAUIGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2O8.2ClH/c1-45-19-17-31-26-40(52-5)43(49)44-42(31)34(45)22-29-13-16-36(50-3)38(24-29)53-32-14-11-28(12-15-32)23-35-33-27-39(54-44)37(51-4)25-30(33)18-21-46(35,2)20-9-7-6-8-10-41(47)48;;/h11-16,24-27,34-35H,6-10,17-23H2,1-5H3,(H-,47,48,49);2*1H.

What are the key properties of 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride?

7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride has a molecular weight of 809.83 g/mol, XLogP of 7.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15-aza-30-azoniaheptacyclo[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)heptanoate;dihydrochloride is sourced from PubChem (CID 78426373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).