(1'S,2'R,10'S,11'S,14'R,15'S)-14'-hydroxy-14'-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-17'-one

• ChemBase ID: 167870
• Molecular Formular: C25H36O7
• Molecular Mass: 448.54914
• Monoisotopic Mass: 448.24610349
• SMILES: C1CC2(C=C3[C@]1([C@@H]1[C@@H](CC3)[C@H]3[C@](CC1=O)([C@](CC3)(C1(CO)OCCO1)O)C)C)OCCO2
• Canonical SMILES: OCC1(OCCO1)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC3(CC[C@]12C)OCCO3
• InChI: InChI=1S/C25H36O7/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/h13,17-18,20,26,28H,3-12,14-15H2,1-2H3/t17-,18-,20+,21-,22-,24+/m0/s1
• InChIKey: VLQDGRPHSGYTFH-ZPOOQCFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,10'S,11'S,14'R,15'S)-14'-hydroxy-14'-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-17'-one
• IUPAC Traditional name: (1'S,2'R,10'S,11'S,14'R,15'S)-14'-hydroxy-14'-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]-2',15'-dimethylspiro[1,3-dioxolane-2,5'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-17'-one
• Synonyms: 17,21-Dihydroxy-pregn-4-ene-3,11,20-trione Cyclic 3,20-Bis(1,2-ethanediyl acetal); 17,21-Dihydroxy-pregn-4-ene-3,11,20-trione 3,20-Diethylene Ketal

Database IDs

• CAS Number: 881179-77-7
• PubChem SID: 162262003
• PubChem CID: 71316272

CALCULATED PROPERTIES

• Acid pKa: 12.5020685
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.2555525
• LogD (pH = 7.4): 2.2555492
• Log P: 2.2555525
• Molar Refractivity: 116.2507 cm^3
• Polarizability: 46.310688 Å^3
• Polar Surface Area: 94.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - D454540

Intermediate in the preparation of Cortisol derivatives.