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

• ChemBase ID: 193479
• Molecular Formular: C33H37NO5
• Molecular Mass: 527.65058
• Monoisotopic Mass: 527.26717329
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1cc2c(C4C(C5[C@@](C(=O)CC5)(CC4)C)CC2)cc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc3c(c2)CCC2C3CC[C@]3(C2CCC3=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C33H37NO5/c1-33-14-12-24-23-9-7-22(17-20(23)6-8-25(24)26(33)10-11-29(33)35)37-16-4-5-27-30-21(13-15-34(27)2)18-28-31(32(30)36-3)39-19-38-28/h7,9,17-18,24-27H,6,8,10-16,19H2,1-3H3/t24?,25?,26?,27?,33-/m0/s1
• InChIKey: ZRQMXWHSXXGXDP-LPCBWOFQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249389
• PubChem CID: 16398111

CALCULATED PROPERTIES

• Acid pKa: 19.957535
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 5.409811
• LogD (pH = 7.4): 6.2068577
• Log P: 6.2371025
• Molar Refractivity: 149.9697 cm^3
• Polarizability: 57.91712 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds