(1R,4aS,4bR,6S,10aR,10bS,12aS)-1-hydroxy-1,6,10a,12a-tetramethyl-1,2,3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-2,8-dione

• ChemBase ID: 170488
• Molecular Formular: C22H32O3
• Molecular Mass: 344.48768
• Monoisotopic Mass: 344.23514488
• SMILES: C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](C[C@@H]2C)[C@H]2[C@](CC1)([C@](C(=O)CC2)(O)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)[C@]2(C)O)C)C
• InChI: InChI=1S/C22H32O3/c1-13-11-15-16(20(2)9-7-14(23)12-18(13)20)8-10-21(3)17(15)5-6-19(24)22(21,4)25/h12-13,15-17,25H,5-11H2,1-4H3/t13-,15+,16-,17-,20+,21-,22-/m0/s1
• InChIKey: QUOBGIIPSSNAMA-HOLMRGFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,4bR,6S,10aR,10bS,12aS)-1-hydroxy-1,6,10a,12a-tetramethyl-1,2,3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysene-2,8-dione
• IUPAC Traditional name: (1R,4aS,4bR,6S,10aR,10bS,12aS)-1-hydroxy-1,6,10a,12a-tetramethyl-4,4a,4b,5,6,9,10,10b,11,12-decahydro-3H-chrysene-2,8-dione
• Synonyms: 6,17a-Dimethyl-3,17-dioxo-D-homoandrost-4-en-17a-yl Acetate-d3; (17aα)-Hydroxy-6α,17a-dimethyl-D-homoandrost-4-ene-3,17-dione 17-Acetate-d3

Database IDs

• PubChem SID: 164226398
• PubChem CID: 71748992

CALCULATED PROPERTIES

• Acid pKa: 12.869388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.866212
• LogD (pH = 7.4): 3.8662105
• Log P: 3.866212
• Molar Refractivity: 98.7568 cm^3
• Polarizability: 38.85521 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H941582

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