(1'S,2'R,10'R,11'S,14'R,15'S)-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]heptadecan]-7'-en-14'-ol

• ChemBase ID: 171158
• Molecular Formular: C25H38O5
• Molecular Mass: 418.56622
• Monoisotopic Mass: 418.27192432
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@]1(C1(C)OCCO1)O)C)CC1(CC2)OCCO1)C
• Canonical SMILES: C[C@]12CCC3(CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C1(C)OCCO1)C)OCCO3
• InChI: InChI=1S/C25H38O5/c1-21-10-11-24(29-14-15-30-24)16-17(21)4-5-18-19(21)6-8-22(2)20(18)7-9-25(22,26)23(3)27-12-13-28-23/h4,18-20,26H,5-16H2,1-3H3/t18-,19+,20+,21+,22+,25-/m1/s1
• InChIKey: KARXFOGOCKEIEE-FEUZRFKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1'S,2'R,10'R,11'S,14'R,15'S)-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]heptadecan]-7'-en-14'-ol
• IUPAC Traditional name: (1'S,2'R,10'R,11'S,14'R,15'S)-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]heptadecan]-7'-en-14'-ol
• Synonyms: 17-Hydroxy-pregn-5-ene-3,20-dione Cyclic Bis(1,2-ethanediyl Acetal); 17α-Hydroxypregn-5-ene-3,20-dione-3,20-bis(ethyleneketal)

Database IDs

• CAS Number: 3386-00-3
• PubChem SID: 164227068
• PubChem CID: 102404

CALCULATED PROPERTIES

• Acid pKa: 12.648885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.498052
• LogD (pH = 7.4): 3.4980495
• Log P: 3.498052
• Molar Refractivity: 114.4697 cm^3
• Polarizability: 45.560028 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - H952340

An intermediate for the synthesis of labelled progestogens