(15S)-5-methoxy-14-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethynyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-ol

• ChemBase ID: 189399
• Molecular Formular: C33H39NO5
• Molecular Mass: 529.66646
• Monoisotopic Mass: 529.28282335
• SMILES: c12c(c3c(cc2CCN(C1C#CC1([C@@]2(C(C4C(c5c(CC4)cc(cc5)OC)CC2)CC1)C)O)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CC2(O)CCC3[C@]2(C)CCC2C3CCc3c2ccc(c3)OC)C)cc2c1OCO2
• InChI: InChI=1S/C33H39NO5/c1-32-13-9-24-23-8-6-22(36-3)17-20(23)5-7-25(24)26(32)10-14-33(32,35)15-11-27-29-21(12-16-34(27)2)18-28-30(31(29)37-4)39-19-38-28/h6,8,17-18,24-27,35H,5,7,9-10,12-14,16,19H2,1-4H3/t24?,25?,26?,27?,32-,33?/m0/s1
• InChIKey: ZATVJUKEEGPYDP-SFDUAKTBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-5-methoxy-14-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethynyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-ol
• IUPAC Traditional name: (15S)-5-methoxy-14-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethynyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-ol

Database IDs

• PubChem SID: 164245309
• PubChem CID: 16397314

CALCULATED PROPERTIES

• Acid pKa: 12.818034
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.9084086
• LogD (pH = 7.4): 5.5765753
• Log P: 5.5973434
• Molar Refractivity: 150.6816 cm^3
• Polarizability: 58.46439 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds