(1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(4,4,6,8,8-2H5)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 142496
• Molecular Formular: C21H30O4
• Molecular Mass: 346.4605
• Monoisotopic Mass: 346.21440944
• SMILES: C1=C2[C@](CCC1=O)([C@H]1CC[C@]3([C@H]([C@@H]1CC2)CC[C@@]3(C(=O)CO)O)C)C
• Canonical SMILES: OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3/t15-,16+,17+,19+,20+,21+/m1/s1
• InChIKey: WHBHBVVOGNECLV-OBQKJFGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(4,4,6,8,8-^2H₅)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10R,11S,14R,15S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(4,4,6,8,8-^2H₅)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: 11-Deoxy-17-hydroxycorticosterone-2,2,4,6,6-d5; 17,21-Dihydroxyprogesterone-2,2,4,6,6-d5; Cortexolone-2,2,4,6,6-d5; Reichstein′s substance S (2,2,4,6,6-d5); 11-Deoxycortisol-2,2,4,6,6-d5; 17α,21-二羟基孕酮-2,2,4,6,6-d5; 17-羟基-去氧皮甾酮-2,2,4,6,6-d5; Reichstein 底物 S (2,2,4,6,6-d5); 可托多松-2,2,4,6,6-d5; 脱氧可的松-2,2,4,6,6-d5

Database IDs

• MDL Number: MFCD15144809
• PubChem SID: 162236725
• PubChem CID: 71310746

CALCULATED PROPERTIES

• Acid pKa: 12.591038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5839312
• LogD (pH = 7.4): 2.5839283
• Log P: 2.5839312
• Molar Refractivity: 95.8075 cm^3
• Polarizability: 37.642807 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 °C (dec.)
• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 351.39 by atom % calculation
• Empirical Formula (Hill Notation): C21D5H25O4

DETAILS

Sigma Aldrich - 710784

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.