2-[(1'S,2'R,7'R,9'S,11'S,12'S,15'R,16'S)-15'-hydroxy-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.02,7.07,9.012,16]octadecane]-15'-yl]-2-oxoethyl acetate

• ChemBase ID: 209858
• Molecular Formular: C25H36O7
• Molecular Mass: 448.54914
• Monoisotopic Mass: 448.24610349
• SMILES: [C@]123O[C@H]1C[C@@H]1[C@@H]([C@]2(CCC2(C3)OCCO2)C)CC[C@@]2([C@@](C(=O)COC(=O)C)(CC[C@@H]12)O)C
• Canonical SMILES: CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]2[C@@]3([C@]1(C)CCC1(C3)OCCO1)O2
• InChI: InChI=1S/C25H36O7/c1-15(26)29-13-19(27)24(28)7-5-17-16-12-20-25(32-20)14-23(30-10-11-31-23)9-8-22(25,3)18(16)4-6-21(17,24)2/h16-18,20,28H,4-14H2,1-3H3/t16-,17-,18-,20-,21-,22+,24-,25-/m0/s1
• InChIKey: LSTFSOPGALLTSJ-YHLBOJCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1'S,2'R,7'R,9'S,11'S,12'S,15'R,16'S)-15'-hydroxy-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-15'-yl]-2-oxoethyl acetate
• IUPAC Traditional name: 2-[(1'S,2'R,7'R,9'S,11'S,12'S,15'R,16'S)-15'-hydroxy-2',16'-dimethyl-8'-oxaspiro[1,3-dioxolane-2,5'-pentacyclo[9.7.0.0^2,^7.0^7,^9.0^1^2,^1^6]octadecane]-15'-yl]-2-oxoethyl acetate

Database IDs

• PubChem SID: 164265768
• PubChem CID: 16402993

CALCULATED PROPERTIES

• Acid pKa: 12.616941
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6247823
• LogD (pH = 7.4): 2.6247797
• Log P: 2.6247823
• Molar Refractivity: 113.1938 cm^3
• Polarizability: 46.017185 Å^3
• Polar Surface Area: 94.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds