20,21,25-trimethoxy-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),9,11,18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol

• ChemBase ID: 126106
• Molecular Formular: C37H40N2O6
• Molecular Mass: 608.7233
• Monoisotopic Mass: 608.28863701
• SMILES: O(c1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C)C4Cc1ccc(Oc4cc(ccc4O)CC3N(C)CC2)cc1)C
• Canonical SMILES: COc1c(OC)cc2c3c1Oc1cc4c(cc1OC)CCN(C4Cc1ccc(Oc4cc(CC3N(CC2)C)ccc4O)cc1)C
• InChI: InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3
• InChIKey: DFOCUWZXJBAUSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 20,21,25-trimethoxy-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),9,11,18,20,22(33),24(32),25,27(31),35-dodecaen-9-ol
• IUPAC Traditional name: berbamine
• Synonyms: Berbamine

Database IDs

• CAS Number: 478-61-5
• PubChem SID: 162220447
• PubChem CID: 10170
• CHEMBL: 504323
• Chemspider ID: 9764
• Wikipedia Title: Berbamine

CALCULATED PROPERTIES

• Acid pKa: 8.936118
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0888311
• LogD (pH = 7.4): 4.5986533
• Log P: 5.7211514
• Molar Refractivity: 175.6323 cm^3
• Polarizability: 67.69852 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false