(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(3,4-2H2)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase ID: 136052
• Molecular Formular: C21H30O5
• Molecular Mass: 362.4599
• Monoisotopic Mass: 362.20932406
• SMILES: C1C[C@@]2([C@@H]3[C@@H](CCC2=CC1=O)[C@@H]1CC[C@@]([C@]1(C[C@@H]3O)C)(C(=O)CO)O)C
• Canonical SMILES: OCC(=O)[C@@]1(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-VWUMJDOOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(3,4-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC Traditional name: (1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl(3,4-^2H₂)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• Synonyms: Cortisol-1α,2α-d2; Hydrocortisone-1α,2α-d2; 皮质醇-1α,2α-d2; 氢化可的松-1α,2α-d2

Database IDs

• MDL Number: MFCD00190408
• PubChem SID: 162230323
• PubChem CID: 71309567

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(lit.)
• Mass Shift: M+2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 364.43 by atom % calculation
• Empirical Formula (Hill Notation): C21D2H26O5

DETAILS

Sigma Aldrich - 614157

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.