5-{2-[(2R,15R)-13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-13-yl]ethynyl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

• ChemBase ID: 191661
• Molecular Formular: C33H42ClNO5
• Molecular Mass: 568.14328
• Monoisotopic Mass: 567.27515113
• SMILES: c12c(c3c(cc2CC[NH+](C1C#CC1(C[C@@]2(C(C4C([C@@]5(C(=CC(=O)CC5)CC4)C)CC2)C1)C)O)C)OCO3)OC.[Cl-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CC1(O)CC3[C@](C1)(C)CCC1C3CCC3=CC(=O)CC[C@]13C)[NH+](CC2)C.[Cl-]
• InChI: InChI=1S/C33H41NO5.ClH/c1-31-11-8-24-23(6-5-21-16-22(35)7-12-32(21,24)2)25(31)17-33(36,18-31)13-9-26-28-20(10-14-34(26)3)15-27-29(30(28)37-4)39-19-38-27;/h15-16,23-26,36H,5-8,10-12,14,17-19H2,1-4H3;1H/t23?,24?,25?,26?,31-,32+,33?;/m1./s1
• InChIKey: XPVTVAQBCDHYBE-HSCHZYCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(2R,15R)-13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-13-yl]ethynyl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
• IUPAC Traditional name: 5-{2-[(2R,15R)-13-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-13-yl]ethynyl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

Database IDs

• PubChem SID: 164247571
• PubChem CID: 52993725

CALCULATED PROPERTIES

• Acid pKa: 13.1897745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.2019057
• LogD (pH = 7.4): 4.89321
• Log P: 4.915464
• Molar Refractivity: 161.8953 cm^3
• Polarizability: 58.434383 Å^3
• Polar Surface Area: 69.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Rare Derivatives of Natural Compounds