(1R,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8(34),9,11,18,20,22(33),24,26,31-dodecaen-6-ol

• ChemBase ID: 129299
• Molecular Formular: C38H42N2O6
• Molecular Mass: 622.74988
• Monoisotopic Mass: 622.30428707
• SMILES: O(c1ccc2cc1c1c(O)ccc(c1)C[C@H]1N(CCc3cc(OC)c(Oc4c5c(cc(OC)c4OC)CCN(C)[C@@H]5C2)cc13)C)C
• Canonical SMILES: COc1cc2CCN([C@H]3c2c(c1OC)Oc1cc2c(cc1OC)CCN([C@@H]2Cc1cc(c2cc(C3)ccc2OC)c(O)cc1)C)C
• InChI: InChI=1S/C38H42N2O6/c1-39-13-11-24-19-33(43-4)34-21-26(24)29(39)17-22-7-9-31(41)27(15-22)28-16-23(8-10-32(28)42-3)18-30-36-25(12-14-40(30)2)20-35(44-5)37(45-6)38(36)46-34/h7-10,15-16,19-21,29-30,41H,11-14,17-18H2,1-6H3/t29-,30?/m1/s1
• InChIKey: HIQZXOFBXJICTD-IDCGIGBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.1^3,^7.1^8,^1^2.1^1^4,^1^8.0^2^7,^3^1.0^2^2,^3^3]pentatriaconta-3(35),4,6,8(34),9,11,18,20,22(33),24,26,31-dodecaen-6-ol
• IUPAC Traditional name: rodiasine
• Synonyms: Rodiasine

Database IDs

• CAS Number: 6391-64-6
• PubChem SID: 162223593
• PubChem CID: 442345
• CHEBI ID: 8886
• CHEMBL: 1170881
• Chemspider ID: 390797
• Wikipedia Title: Rodiasine

CALCULATED PROPERTIES

• Acid pKa: 9.745062
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.0486227
• LogD (pH = 7.4): 4.5866785
• Log P: 6.1087413
• Molar Refractivity: 180.9909 cm^3
• Polarizability: 70.85044 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false