(1S,2R,10S,11S,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(1,16,16,17-2H4)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 141707
• Molecular Formular: C21H30O5
• Molecular Mass: 362.4599
• Monoisotopic Mass: 362.20932406
• SMILES: [C@H]12[C@@H](CCC3=CC(=O)CC[C@]13C)[C@@H]1CCC([C@]1(C[C@@H]2O)C)(C(=O)CO)O
• Canonical SMILES: OCC(=O)C1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18?,19-,20-,21?/m0/s1
• InChIKey: JYGXADMDTFJGBT-JTVGTFAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(1,16,16,17-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10S,11S,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(1,16,16,17-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: 11β,17α,21-Trihydroxypregn-4-ene-3,20-dione-d4 (9,11,12,12-d4); 17-Hydroxycorticosterone-9,11,12,12-d4; 4-Pregnene-11β,17α,21-triol-3,20-dione-d4 (9,11,12,12-d4); Cortisol-9,11,12,12-d4; Kendall′s compound F (9,11,12,12-d4); Reichstein′s substance M (9,11,12,12-d4); Hydrocortisone-9,11,12,12-d4; 11β,17α,21-三羟基孕甾-4-烯-3,20-二酮-d4 (9,11,12,12-d4); 17-羟基皮质酮-9,11,12,12-d4; 4-孕烯-11β,17α,21-三醇-3,20-二酮-d4 (9,11,12,12-d4); Kendall 化合物 F (9,11,12,12-d4); Reichstein 底物 M (9,11,12,12-d4); 皮质醇-9,11,12,12-d4; 氢化可的松-9,11,12,12-d4

Database IDs

• CAS Number: 73565-87-4
• MDL Number: MFCD10567120
• PubChem SID: 162235941
• PubChem CID: 71310687

CALCULATED PROPERTIES

• Acid pKa: 12.584727
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2751664
• LogD (pH = 7.4): 1.2751637
• Log P: 1.2751664
• Molar Refractivity: 97.4 cm^3
• Polarizability: 38.28427 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-214 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63
• Safety Statements: 36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H361
• GHS Precautionary statements: P281
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 366.40 by atom % calculation
• Empirical Formula (Hill Notation): C21D4H26O5

DETAILS

Sigma Aldrich - 705594

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.