(1R,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene-15,30-diium pentahydrate dichloride

• ChemBase ID: 205758
• Molecular Formular: C38H54Cl2N2O11
• Molecular Mass: 785.74816
• Monoisotopic Mass: 784.31046592
• SMILES: c12c3c(c(cc2CC[N+]([C@@H]1Cc1cc(Oc2cc4[C@H]([N+](CCc4cc2OC)(C)C)Cc2ccc(O3)cc2)c(cc1)O)(C)C)OC)O.[Cl-].[Cl-].O.O.O.O.O
• Canonical SMILES: COc1cc2CC[N+]([C@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1c2c(CC[N+]1(C)C)cc(c(c2Oc1ccc(C3)cc1)O)OC)(C)C.O.O.O.O.O.[Cl-].[Cl-]
• InChI: InChI=1S/C38H42N2O6.2ClH.5H2O/c1-39(2)15-13-25-20-33(43-5)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-38-36-26(21-35(44-6)37(38)42)14-16-40(3,4)30(36)18-24-9-12-31(41)32(19-24)46-34;;;;;;;/h7-12,19-22,29-30H,13-18H2,1-6H3;2*1H;5*1H2/t29-,30-;;;;;;;/m1......./s1
• InChIKey: JTXPOYACHHACOE-YJNVKEAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^8,^2^2.0^2^7,^3^1.0^1^6,^3^4]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene-15,30-diium pentahydrate dichloride
• IUPAC Traditional name: (1R,16R)-9,21-dihydroxy-10,25-dimethoxy-15,15,30,30-tetramethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^3,^6.1^8,^1^2.1^1^8,^2^2.0^2^7,^3^1.0^1^6,^3^4]hexatriaconta-3,5,8(34),9,11,18,20,22(33),24,26,31,35-dodecaene-15,30-diium pentahydrate dichloride

Database IDs

• PubChem SID: 164261668
• PubChem CID: 52993990

CALCULATED PROPERTIES

• Acid pKa: 8.368437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0605278
• LogD (pH = 7.4): -0.38996747
• Log P: -2.1381986
• Molar Refractivity: 202.9772 cm^3
• Polarizability: 69.318504 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 Cl-, 5 H2O
• Classification: Rare Genuine Natural Compounds