sodium (1S,2R,5S,10S,11S,16R)-2,16-dimethyl-14-oxo(4,4,5,6,6,8-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl sulfate

• ChemBase ID: 143443
• Molecular Formular: C19H27NaO5S
• Molecular Mass: 390.46945
• Monoisotopic Mass: 390.14768925
• SMILES: C1=C2[C@](CC[C@@H](C2)OS(=O)(=O)[O-])([C@H]2C[C@H](C3[C@H]([C@@H]2C1)CCC3=O)C)C.[Na+]
• Canonical SMILES: C[C@@H]1C[C@H]2[C@H]([C@H]3C1C(=O)CC3)CC=C1[C@]2(C)CC[C@@H](C1)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C19H28O5S.Na/c1-11-9-16-14(15-5-6-17(20)18(11)15)4-3-12-10-13(24-25(21,22)23)7-8-19(12,16)2;/h3,11,13-16,18H,4-10H2,1-2H3,(H,21,22,23);/q;+1/p-1/t11-,13+,14+,15+,16+,18?,19+;/m1./s1
• InChIKey: LUVQMHUXPTVEGN-WZYWYVRUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1S,2R,5S,10S,11S,16R)-2,16-dimethyl-14-oxo(4,4,5,6,6,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• IUPAC Traditional name: sodium (1S,2R,5S,10S,11S,16R)-2,16-dimethyl-14-oxo(4,4,5,6,6,8-^2H₆)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• Synonyms: Dehydroepiandrosterone-2,2,3,4,4,6-d6 sulfate sodium salt; 脱氢表雄甾酮-2,2,3,4,4,6-D6 硫酸盐 钠盐

Database IDs

• CAS Number: 1257525-73-7
• PubChem SID: 162237662
• PubChem CID: 71310957

CALCULATED PROPERTIES

• Acid pKa: -1.4374896
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7713087
• LogD (pH = 7.4): 0.771297
• Log P: 3.1476955
• Molar Refractivity: 93.5766 cm^3
• Polarizability: 37.88267 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• 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
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 85 atom % D (Min. 5D/molecule)
• Shipped in: dry ice
• Mol. Weight: mol wt 395.60 by atom % calculation
• Empirical Formula (Hill Notation): C19D6H21O5NaS

DETAILS

Sigma Aldrich - 723266

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.