3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide

C40H46Br2N2O8 — CID 78426790

About 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide

3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide (PubChem CID 78426790) has the molecular formula C40H46Br2N2O8 and a molecular weight of 842.62 g/mol. Its IUPAC name is 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide.

Molecular Properties

• Compound Name: 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide
• PubChem CID: 78426790
• Molecular Formula: C40H46Br2N2O8
• Molecular Weight: 842.62 g/mol
• Exact Mass: 840.16
• IUPAC Name: 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide
• SMILES: Br.Br.COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1C(C2)[N+](C)(CCC(=O)[O-])CC3
• InChI: InChI=1S/C40H44N2O8.2BrH/c1-41-15-12-26-21-33(47-4)35-23-29(26)30(41)18-24-6-9-28(10-7-24)49-34-20-25(8-11-32(34)46-3)19-31-38-27(13-16-42(31,2)17-14-37(43)44)22-36(48-5)39(45)40(38)50-35;;/h6-11,20-23,30-31H,12-19H2,1-5H3,(H-,43,44,45);2*1H
• InChIKey: ADECDSNLCNXRSL-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.62
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide?

The IUPAC name of 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide (CID 78426790) is 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide.

What is the SMILES notation for 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide?

The canonical SMILES for 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide is Br.Br.COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1C(C2)[N+](C)(CCC(=O)[O-])CC3.

What is the InChIKey of 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide?

The InChIKey is ADECDSNLCNXRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O8.2BrH/c1-41-15-12-26-21-33(47-4)35-23-29(26)30(41)18-24-6-9-28(10-7-24)49-34-20-25(8-11-32(34)46-3)19-31-38-27(13-16-42(31,2)17-14-37(43)44)22-36(48-5)39(45)40(38)50-35;;/h6-11,20-23,30-31H,12-19H2,1-5H3,(H-,43,44,45);2*1H.

What are the key properties of 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide?

3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide has a molecular weight of 842.62 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(21-hydroxy-9,20,25-trimethoxy-15,30-dimethyl-7,23-dioxa-30-aza-15-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-15-yl)propanoate;dihydrobromide is sourced from PubChem (CID 78426790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).