(1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(4,4,6,8,8,16,16-2H7)tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-5,17-dione

• ChemBase ID: 141706
• Molecular Formular: C21H28O5
• Molecular Mass: 360.44402
• Monoisotopic Mass: 360.193674
• SMILES: C1=C2[C@](CCC1=O)([C@@H]1[C@@H](CC2)[C@@H]2CC[C@@]([C@]2(CC1=O)C)(C(=O)CO)O)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
• InChIKey: MFYSYFVPBJMHGN-ZPOLXVRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(4,4,6,8,8,16,16-^2H₇)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(4,4,6,8,8,16,16-^2H₇)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-5,17-dione
• Synonyms: 17α-Hydroxy-11-dehydrocorticosterone-d7 (2,2,4,6,6,12,12-d7); 4-Pregnene-17α,21-diol-3,11,20-trione-d7 (2,2,4,6,6,12,12-d7); Kendall′s Compound E (2,2,4,6,6,12,12-d7); Reichstein′s Substance Fa (2,2,4,6,6,12,12-d7); Cortisone-2,2,4,6,6,12,12-d7; 17α,21-Dihydroxy-4-pregnene-3,11,20-trione-d7 (2,2,4,6,6,12,12-d7); 11-去氢-17-羟基皮质酮-d8 (2,2,4,6,6,9,12,12-d8); 17α,21-二羟-4-孕烯-3,11,20-三酮-d8 (2,2,4,6,6,9,12,12-d8); Kendall 化合物 E (2,2,4,6,6,9,12,12-d8); Reichstein 底物 Fa (2,2,4,6,6,9,12,12-d8); 肾上腺皮质激素-d8 (2,2,4,6,6,9,12,12-d8); 可的松-2,2,4,6,6,9,12,12-d8

Database IDs

• MDL Number: MFCD11656112
• PubChem SID: 162235940
• PubChem CID: 71310686

CALCULATED PROPERTIES

• Acid pKa: 12.5762005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6606807
• LogD (pH = 7.4): 1.6606778
• Log P: 1.6606807
• Molar Refractivity: 96.4748 cm^3
• Polarizability: 37.741665 Å^3
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223-228 °C ((dec.))
• Mass Shift: M+7

Safety Information

• German water hazard class: nwg
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 367.28 by atom % calculation
• Empirical Formula (Hill Notation): C21D7H21O5

DETAILS

Sigma Aldrich - 705586

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.