(2'S,15'S,17'R)-14'-acetyl-2',15'-dimethyl-3'-oxospiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-17'-yl acetate

• ChemBase ID: 192316
• Molecular Formular: C25H36O6
• Molecular Mass: 432.54974
• Monoisotopic Mass: 432.25118887
• SMILES: [C@]12(C(C3C([C@]4(C(=O)CC5(CC4CC3)OCCO5)C)[C@@H](C1)OC(=O)C)CCC2C(=O)C)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@@]2(C)C(C3C1[C@]1(C)C(CC3)CC3(CC1=O)OCCO3)CCC2C(=O)C
• InChI: InChI=1S/C25H36O6/c1-14(26)18-7-8-19-17-6-5-16-11-25(29-9-10-30-25)13-21(28)24(16,4)22(17)20(31-15(2)27)12-23(18,19)3/h16-20,22H,5-13H2,1-4H3/t16?,17?,18?,19?,20-,22?,23-,24-/m1/s1
• InChIKey: RUQBPCMPFRJFIH-DMJMUBDKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2'S,15'S,17'R)-14'-acetyl-2',15'-dimethyl-3'-oxospiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-17'-yl acetate
• IUPAC Traditional name: (2'S,15'S,17'R)-14'-acetyl-2',15'-dimethyl-3'-oxospiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-17'-yl acetate

Database IDs

• PubChem SID: 164248226
• PubChem CID: 16397824

CALCULATED PROPERTIES

• Acid pKa: 16.570004
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3042653
• LogD (pH = 7.4): 3.3042653
• Log P: 3.3042653
• Molar Refractivity: 113.301 cm^3
• Polarizability: 45.46799 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds