(2''R,3'R,15''S)-2'',15''-dimethyl-5''-oxodispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6''-en-17''-yl 2,2,2-trifluoroacetate

• ChemBase ID: 184796
• Molecular Formular: C25H31F3O7
• Molecular Mass: 500.5046496
• Monoisotopic Mass: 500.20218799
• SMILES: [C@]12([C@@]3(C4(OCO3)OCOC4)CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(C2)OC(=O)C(F)(F)F)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2C(OC(=O)C(F)(F)F)C[C@]2(C1CC[C@]12OCOC21OCOC2)C)C
• InChI: InChI=1S/C25H31F3O7/c1-21-7-5-15(29)9-14(21)3-4-16-17-6-8-23(24(34-13-32-23)11-31-12-33-24)22(17,2)10-18(19(16)21)35-20(30)25(26,27)28/h9,16-19H,3-8,10-13H2,1-2H3/t16?,17?,18?,19?,21-,22-,23+,24?/m0/s1
• InChIKey: AUFIFAZQWMGPNW-LZGQKMQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2''R,3'R,15''S)-2'',15''-dimethyl-5''-oxodispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6''-en-17''-yl 2,2,2-trifluoroacetate
• IUPAC Traditional name: (2''R,3'R,15''S)-2'',15''-dimethyl-5''-oxodispiro[bis([1,4]dioxolane)-2,2':3',14''-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6''-en-17''-yl 2,2,2-trifluoroacetate

Database IDs

• PubChem SID: 164240706
• PubChem CID: 16396086

CALCULATED PROPERTIES

• Acid pKa: 19.026487
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.493418
• LogD (pH = 7.4): 4.493418
• Log P: 4.493418
• Molar Refractivity: 114.4815 cm^3
• Polarizability: 45.25951 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds