(1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-16-yl 4-hydroxybenzoate

• ChemBase ID: 304135
• Molecular Formular: C28H36O8
• Molecular Mass: 500.58064
• Monoisotopic Mass: 500.24101811
• SMILES: C1[C@@H](CC2=CC[C@@]3([C@@H]([C@]2(C1)C)C[C@H]([C@]1([C@@]3(CC[C@]1(C(=O)C)O)O)C)OC(=O)c1ccc(cc1)O)O)O
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@]3([C@@H]2C[C@@H](OC(=O)c2ccc(cc2)O)[C@]2([C@]3(O)CC[C@@]2(O)C(=O)C)C)O)C1)C
• InChI: InChI=1S/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1
• InChIKey: IMRGSWAJVVVYOW-ZCARJHNXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-16-yl 4-hydroxybenzoate
• IUPAC Traditional name: (1R,2R,5S,10S,11R,14S,15S,16R)-14-acetyl-5,10,11,14-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-16-yl 4-hydroxybenzoate
• Synonyms: Qingyangshengenin

Database IDs

• CAS Number: 84745-94-8

CALCULATED PROPERTIES

• Acid pKa: 8.496217
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.7096835
• LogD (pH = 7.4): 1.6768802
• Log P: 1.7101184
• Molar Refractivity: 131.3003 cm^3
• Polarizability: 51.642517 Å^3
• Polar Surface Area: 144.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Cryst.