(6R,7R)-7-(2,3-dimethyloxirane-2-carbonyloxy)-5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.03,8]tetradeca-1,3(8),9,11-tetraen-6-yl 2,3-dimethyloxirane-2-carboxylate

• ChemBase ID: 179845
• Molecular Formular: C24H26O9
• Molecular Mass: 458.45784
• Monoisotopic Mass: 458.15768241
• SMILES: C1(OC1C)(C(=O)O[C@@H]1[C@@H](c2c(OC1(C)C)cc1oc(=O)ccc1c2)OC(=O)C1(OC1C)C)C
• Canonical SMILES: O=c1ccc2c(o1)cc1c(c2)[C@@H](OC(=O)C2(C)OC2C)[C@H](C(O1)(C)C)OC(=O)C1(C)OC1C
• InChI: InChI=1S/C24H26O9/c1-11-23(5,31-11)20(26)29-18-14-9-13-7-8-17(25)28-15(13)10-16(14)33-22(3,4)19(18)30-21(27)24(6)12(2)32-24/h7-12,18-19H,1-6H3/t11?,12?,18-,19-,23?,24?/m1/s1
• InChIKey: XVGNCXGTKQLGAI-IYPHTAOHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,7R)-7-(2,3-dimethyloxirane-2-carbonyloxy)-5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.0^3,^8]tetradeca-1,3(8),9,11-tetraen-6-yl 2,3-dimethyloxirane-2-carboxylate
• IUPAC Traditional name: (6R,7R)-7-(2,3-dimethyloxirane-2-carbonyloxy)-5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.0^3,^8]tetradeca-1,3(8),9,11-tetraen-6-yl 2,3-dimethyloxirane-2-carboxylate
• Synonyms: Peuarenin

Database IDs

• CAS Number: 37975-61-4
• PubChem SID: 164235755
• PubChem CID: 3084679

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1269498
• LogD (pH = 7.4): 3.1269498
• Log P: 3.1269498
• Molar Refractivity: 112.575 cm^3
• Polarizability: 44.85767 Å^3
• Polar Surface Area: 113.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Mechanism of Action: Calcium antagonist

Product Information

• Biological Source: From Peucedanum arenarium
• Application(s): Coronary vasodilator