sodium (1S,10R,11S,15S)-15-methyl-14-oxo(4,6,13,13-2H4)tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl sulfate

• ChemBase ID: 150765
• Molecular Formular: C18H21NaO5S
• Molecular Mass: 372.41111
• Monoisotopic Mass: 372.10073905
• SMILES: c1cc2c(cc1OS(=O)(=O)[O-])CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C.[Na+]
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1
• InChIKey: VUCAHVBMSFIGAI-ZFINNJDLSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1S,10R,11S,15S)-15-methyl-14-oxo(4,6,13,13-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl sulfate
• IUPAC Traditional name: sodium (1S,10R,11S,15S)-15-methyl-14-oxo(4,6,13,13-^2H₄)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl sulfate
• Synonyms: Estrone-2,4,16,16-d4 3-sulfate sodium salt; 雌酚酮-2,4,16,16-d4 3-硫酸盐 钠盐

Database IDs

• CAS Number: 285979-80-8
• MDL Number: MFCD01317421
• PubChem SID: 24874453; 162244925
• PubChem CID: 71311484

CALCULATED PROPERTIES

• Acid pKa: -1.7480068
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4573227
• LogD (pH = 7.4): 1.457317
• Log P: 3.8337157
• Molar Refractivity: 87.9525 cm^3
• Polarizability: 35.39332 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 300 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-60-61-36/37/38
• Safety Statements: 53-26-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335-H350-H360
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C

Product Information

• Isotopic Purity: 95 atom % D
• Contains: 35% TRIS-d5 as stabilizer
• Mol. Weight: mol wt 376.25 by atom % calculation
• Empirical Formula (Hill Notation): C18D4H17NaO5S

DETAILS

Sigma Aldrich - 524956

Packaging
100 mg in glass bottle
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.