6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol

C38H43N2O7+ — CID 5172459

About 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol

6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol (PubChem CID 5172459) has the molecular formula C38H43N2O7+ and a molecular weight of 639.77 g/mol. Its IUPAC name is 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol.

Molecular Properties

• Compound Name: 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol
• PubChem CID: 5172459
• Molecular Formula: C38H43N2O7+
• Molecular Weight: 639.77 g/mol
• Exact Mass: 639.31
• IUPAC Name: 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol
• SMILES: COc1ccc2cc1Oc1ccc(cc1)CC1c3c(c(O)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[NH+](C)C4C2)CCN1C
• InChI: InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/p+1
• InChIKey: QAFGBLDGRLFICB-UHFFFAOYSA-O
• XLogP: 5.45
• TPSA: 83.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol?

The IUPAC name of 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol (CID 5172459) is 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol.

What is the SMILES notation for 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol?

The canonical SMILES for 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol is COc1ccc2cc1Oc1ccc(cc1)CC1c3c(c(O)c(OC)c(OC)c3Oc3cc4c(cc3OC)CC[NH+](C)C4C2)CCN1C.

What is the InChIKey of 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol?

The InChIKey is QAFGBLDGRLFICB-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/p+1.

What are the key properties of 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol?

6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol has a molecular weight of 639.77 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,20,21,25-tetramethoxy-15,30-dimethyl-8,23-dioxa-15-aza-30-azoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18(33),19,21,24,26,31-dodecaen-19-ol is sourced from PubChem (CID 5172459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).