(1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-30-ium-30-olate

• ChemBase ID: 305354
• Molecular Formular: C38H42N2O7
• Molecular Mass: 638.74928
• Monoisotopic Mass: 638.29920169
• SMILES: c12c3c(c(c(c1)OC)OC)Oc1c(cc4c(c1)[C@@H]([N+](CC4)(C)[O-])Cc1ccc(cc1)Oc1c(ccc(C[C@H]3N(CC2)C)c1)OC)OC
• Canonical SMILES: COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CC[N+]([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)([O-])C
• InChI: InChI=1S/C38H42N2O7/c1-39-15-13-26-21-35(44-5)37(45-6)38-36(26)29(39)17-24-9-12-31(42-3)33(19-24)46-27-10-7-23(8-11-27)18-30-28-22-34(47-38)32(43-4)20-25(28)14-16-40(30,2)41/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+,40?/m1/s1
• InChIKey: XOKSQIGOCSEXEF-HMRFYLJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-30-ium-30-olate
• IUPAC Traditional name: (1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-30-ium-30-olate
• Synonyms: Isotetrandrine N-2'-oxide

Database IDs

• CAS Number: 70191-83-2

CALCULATED PROPERTIES

• Polarizability: 69.89322 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 12.928343
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8539193
• LogD (pH = 7.4): 4.6223454
• Log P: 5.3538876
• Molar Refractivity: 182.1595 cm^3

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0