(1S,4aS,4bR,6R,10aR,10bS,12aS)-6-(2H3)methyl-1,10a,12a-trimethyl-2,8-dioxo-1,2,3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-1-yl acetate

• ChemBase ID: 170487
• Molecular Formular: C24H34O4
• Molecular Mass: 386.52436
• Monoisotopic Mass: 386.24570957
• 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)(OC(=O)C)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)OC(=O)C)C)C
• InChI: InChI=1S/C24H34O4/c1-14-12-17-18(22(3)10-8-16(26)13-20(14)22)9-11-23(4)19(17)6-7-21(27)24(23,5)28-15(2)25/h13-14,17-19H,6-12H2,1-5H3/t14-,17-,18+,19+,22-,23+,24-/m1/s1
• InChIKey: DHYFWQFFZJNTNE-GNHHRTTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4aS,4bR,6R,10aR,10bS,12aS)-6-(^2H₃)methyl-1,10a,12a-trimethyl-2,8-dioxo-1,2,3,4,4a,4b,5,6,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-1-yl acetate
• IUPAC Traditional name: (1S,4aS,4bR,6R,10aR,10bS,12aS)-6-(^2H₃)methyl-1,10a,12a-trimethyl-2,8-dioxo-4,4a,4b,5,6,9,10,10b,11,12-decahydro-3H-chrysen-1-yl acetate
• Synonyms: 6,17a-Dimethyl-3,17-dioxo-D-homoandrost-4-en-17a-yl Acetate; (17aα)-Hydroxy-6α,17a-dimethyl-D-homoandrost-4-ene-3,17-dione 17-Acetate

Database IDs

• PubChem SID: 164226397
• PubChem CID: 71748991

CALCULATED PROPERTIES

• Acid pKa: 18.524553
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3073373
• LogD (pH = 7.4): 4.3073373
• Log P: 4.3073373
• Molar Refractivity: 107.9083 cm^3
• Polarizability: 42.687153 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H941580

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