(1S,2R,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyl(4,4,5,6,6,8-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-one

• ChemBase ID: 142391
• Molecular Formular: C19H28O2
• Molecular Mass: 288.42442
• Monoisotopic Mass: 288.20893014
• SMILES: C1=C2[C@](CC[C@@H](C2)O)([C@H]2CC[C@]3([C@H]([C@@H]2C1)CCC3=O)C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C
• InChI: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
• InChIKey: FMGSKLZLMKYGDP-USOAJAOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyl(4,4,5,6,6,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• IUPAC Traditional name: (1S,2R,5S,10R,11S,15S)-5-hydroxy-2,15-dimethyl(4,4,5,6,6,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-one
• Synonyms: DHEA-d6; 3β-Hydroxy-5-androsten-17-one-d6; 5-Androsten-3β-ol-17-one-d6; Dehydroisoandrosterone-d6; Prasterone-d6; Dehydroepiandrosterone-2,2,3,4,4,6-d6; 3β-羟基-5-雄甾烯-17-酮-d6; 5-雄甾烯-3β-醇-17-酮-d6; 普拉睾酮-d6; 脱氢异雄酮-d6; 脱氢表雄甾酮-2,2,3,4,4,6-d6

Database IDs

• CAS Number: 1261254-39-0
• MDL Number: MFCD15146313
• PubChem SID: 162236621
• PubChem CID: 71310727

CALCULATED PROPERTIES

• Acid pKa: 18.20429
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.361705
• LogD (pH = 7.4): 3.361705
• Log P: 3.361705
• Molar Refractivity: 84.6589 cm^3
• Polarizability: 33.260063 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Drug Control: Home Office Schedule 4.2regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 85 atom % D (Minimum 5D/molecule)
• Mol. Weight: mol wt 293.36 by atom % calculation
• Empirical Formula (Hill Notation): C19D6H22O2

DETAILS

Sigma Aldrich - 709549

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.