(4R,6R)-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-{[(2,2-dimethylpropyl)dimethylsilyl]oxy}oxan-2-one

• ChemBase ID: 170489
• Molecular Formular: C26H44O4Si
• Molecular Mass: 448.71066
• Monoisotopic Mass: 448.30088642
• SMILES: C1[C@H](C=C2[C@H]([C@H]1O)[C@H]([C@H](C=C2)C)CC[C@@H]1C[C@H](CC(=O)O1)O[Si](CC(C)(C)C)(C)C)C
• Canonical SMILES: O=C1C[C@@H](C[C@H](O1)CC[C@H]1[C@@H](C)C=CC2=C[C@@H](C[C@@H]([C@H]12)O)C)O[Si](CC(C)(C)C)(C)C
• InChI: InChI=1S/C26H44O4Si/c1-17-12-19-9-8-18(2)22(25(19)23(27)13-17)11-10-20-14-21(15-24(28)29-20)30-31(6,7)16-26(3,4)5/h8-9,12,17-18,20-23,25,27H,10-11,13-16H2,1-7H3/t17-,18-,20+,21+,22-,23-,25-/m0/s1
• InChIKey: NTLMQVJFLSJPCL-MLKWKJRISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,6R)-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-{[(2,2-dimethylpropyl)dimethylsilyl]oxy}oxan-2-one
• IUPAC Traditional name: (4R,6R)-6-{2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-{[(2,2-dimethylpropyl)dimethylsilyl]oxy}oxan-2-one
• Synonyms: (17aβ)-17α-hydroxy-6,17a-dimethyl-D-homoandrost-4-ene-3,17-dione; (17aβ)-Hydroxy-6α,17a-dimethyl-D-homoandrost-4-ene-3,17-dione

Database IDs

• PubChem SID: 164226399
• PubChem CID: 71748993

CALCULATED PROPERTIES

• Acid pKa: 19.795877
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.271
• LogD (pH = 7.4): 5.271
• Log P: 5.271
• Molar Refractivity: 124.4689 cm^3
• Polarizability: 50.954 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - H941585

(17aβ)-Hydroxy-6α,17a-dimethyl-D-homoandrost-4-ene-3,17-dione is an impurity of Medroxyprogesterone 17-Acetate (M203560).