(1'S,2'R,7'R,8'R,10'R,11'S,14'R,15'S)-8'-(2H3)methyl-2',15'-dimethyl-14'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecane]-7',14'-diol

• ChemBase ID: 167836
• Molecular Formular: C26H42O6
• Molecular Mass: 450.60808
• Monoisotopic Mass: 450.29813906
• SMILES: [C@@]12([C@]([C@@H](C[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@]1(C1(C)OCCO1)O)C)C)(CC1(CC2)OCCO1)O)C
• Canonical SMILES: C[C@@H]1C[C@@H]2[C@@H]([C@@]3([C@@]1(O)CC1(OCCO1)CC3)C)CC[C@]1([C@H]2CC[C@]1(O)C1(C)OCCO1)C
• InChI: InChI=1S/C26H42O6/c1-17-15-18-19(21(2)9-10-24(16-25(17,21)27)31-13-14-32-24)5-7-22(3)20(18)6-8-26(22,28)23(4)29-11-12-30-23/h17-20,27-28H,5-16H2,1-4H3/t17-,18-,19+,20+,21-,22+,25-,26-/m1/s1
• InChIKey: WOEHXCDLEYXISO-VDZXKKFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,7'R,8'R,10'R,11'S,14'R,15'S)-8'-(^2H₃)methyl-2',15'-dimethyl-14'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-7',14'-diol
• IUPAC Traditional name: (1'S,2'R,7'R,8'R,10'R,11'S,14'R,15'S)-8'-(^2H₃)methyl-2',15'-dimethyl-14'-(2-methyl-1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane]-7',14'-diol
• Synonyms: 5,17-Dihydroxy-6α-methyl-5α-pregnane-3,20-dione Cyclic Bis(ethylene Acetal); (5β,17α)-Dihydroxy-6α-(methyl-d3)-pregnane-3,20-dione-3,20-bis(ethyleneketal)

Database IDs

• PubChem SID: 162261969
• PubChem CID: 71316254

CALCULATED PROPERTIES

• Acid pKa: 12.630716
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4755554
• LogD (pH = 7.4): 3.4755528
• Log P: 3.4755554
• Molar Refractivity: 119.0518 cm^3
• Polarizability: 48.28257 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Off-White Solid

DETAILS

Toronto Research Chemicals - D453272

An intermediate for the synthesis of labelled progestogens