sodium (1S,2R,5S,10R,11S,14S,15S)-14-[(1,2-13C2)acetyl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl sulfate

• ChemBase ID: 136331
• Molecular Formular: C21H31NaO5S
• Molecular Mass: 420.50791968
• Monoisotopic Mass: 420.18569905
• SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[13C](=O)[13CH3])CC=C1[C@@]3(CC[C@@H](C1)OS(=O)(=O)[O-])C.[Na+]
• Canonical SMILES: [13CH3][13C](=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)OS(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C21H32O5S.Na/c1-13(22)17-6-7-18-16-5-4-14-12-15(26-27(23,24)25)8-10-20(14,2)19(16)9-11-21(17,18)3;/h4,15-19H,5-12H2,1-3H3,(H,23,24,25);/q;+1/p-1/t15-,16-,17+,18-,19-,20-,21+;/m0./s1/i1+1,13+1
• InChIKey: QQVJEIZJHDPTSH-IGMBMRLASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1S,2R,5S,10R,11S,14S,15S)-14-[(1,2-^1^3C₂)acetyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• IUPAC Traditional name: sodium (1S,2R,5S,10R,11S,14S,15S)-14-[(1,2-^1^3C₂)acetyl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• Synonyms: 3β-Hydroxy-5-pregnen-20-one 3-sulfate-20,21-13C2-16,16-d2; 5-Pregnen-3β-ol-20-one sulfate-20,21-13C2-16,16-d2; Pregnenolone-20,21-13C2-16,16-d2 sulfate sodium salt

Database IDs

• MDL Number: MFCD19686960
• PubChem SID: 162230601
• PubChem CID: 71309733

CALCULATED PROPERTIES

• Acid pKa: -1.3632754
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2599596
• LogD (pH = 7.4): 1.2599456
• Log P: 3.6363442
• Molar Refractivity: 102.6268 cm^3
• Polarizability: 41.550674 Å^3
• Polar Surface Area: 83.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 °C(lit.)
• Mass Shift: M+4

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 422.46 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C19D2H29NaO5S

DETAILS

Sigma Aldrich - 740985

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.