(1'S,2'R,10'S,11'S,14'R,15'S,17'S)-14'-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-2',15'-dimethyl(1',16',16',17'-2H4)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-ene-14',17'-diol

• ChemBase ID: 179145
• Molecular Formular: C25H38O7
• Molecular Mass: 450.56502
• Monoisotopic Mass: 450.26175356
• SMILES: C1CC2(C=C3[C@]1([C@@H]1[C@@H](CC3)[C@H]3[C@](C[C@@H]1O)([C@](CC3)(C1(CO)OCCO1)O)C)C)OCCO2
• Canonical SMILES: OCC1(OCCO1)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC3(CC[C@]12C)OCCO3
• InChI: InChI=1S/C25H38O7/c1-21-7-8-23(29-9-10-30-23)13-16(21)3-4-17-18-5-6-24(28,25(15-26)31-11-12-32-25)22(18,2)14-19(27)20(17)21/h13,17-20,26-28H,3-12,14-15H2,1-2H3/t17-,18-,19-,20?,21-,22-,24+/m0/s1
• InChIKey: JCMIUNRMKKZKPH-XSJGNDCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,10'S,11'S,14'R,15'S,17'S)-14'-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-2',15'-dimethyl(1',16',16',17'-^2H₄)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-14',17'-diol
• IUPAC Traditional name: (1'S,2'R,10'S,11'S,14'R,15'S,17'S)-14'-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-2',15'-dimethyl(1',16',16',17'-^2H₄)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-ene-14',17'-diol
• Synonyms: 11,17,21-Trihydroxy-pregn-4-ene-3,20-dione-d4 Cyclic 3,20-Bis(1,2-ethanediyl Acetal); 11,17,21-Trihydroxy-pregn-4-ene-3,20-dione-d4 3,20-Diethylene Ketal

Database IDs

• PubChem SID: 164235055
• PubChem CID: 71752791

CALCULATED PROPERTIES

• Acid pKa: 12.510506
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.8700383
• LogD (pH = 7.4): 1.8700349
• Log P: 1.8700384
• Molar Refractivity: 117.1759 cm^3
• Polarizability: 46.851994 Å^3
• Polar Surface Area: 97.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light Yellow Foam

DETAILS

Toronto Research Chemicals - T795242

Intermediate in the preparation of labelled Cortisol derivatives.