(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-dodecaene

• ChemBase ID: 305262
• Molecular Formular: C38H42N2O6
• Molecular Mass: 622.74988
• Monoisotopic Mass: 622.30428707
• SMILES: c12c3c(c(c(c1)OC)OC)Oc1c(cc4c(c1)[C@@H](N(CC4)C)Cc1ccc(cc1)Oc1c(ccc(C[C@H]3N(CC2)C)c1)OC)OC
• Canonical SMILES: COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN([C@H]4Cc1ccc(Oc4cc(C[C@H]3N(CC2)C)ccc4OC)cc1)C
• InChI: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m0/s1
• InChIKey: WVTKBKWTSCPRNU-XZWHSSHBSA-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-dodecaene
• 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-dodecaene
• Synonyms: Isotetrandrine

Database IDs

• CAS Number: 477-57-6

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2245115
• LogD (pH = 7.4): 4.760781
• Log P: 6.4782624
• Molar Refractivity: 180.1146 cm^3
• Polarizability: 69.61369 Å^3
• Polar Surface Area: 61.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 97.0