sodium (2R,10S,11S,14R,15S)-14-(2H3)acetyl-2,15-dimethyl(14-2H)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl sulfate

• ChemBase ID: 136611
• Molecular Formular: C21H31NaO5S
• Molecular Mass: 418.52261
• Monoisotopic Mass: 418.17898937
• SMILES: [C@H]1(CC[C@@H]2[C@@]1(CCC1[C@H]2CC=C2[C@@]1(CCC(C2)OS(=O)(=O)[O-])C)C)C(=O)C.[Na+]
• Canonical SMILES: CC(=O)[C@@H]1CC[C@@H]2[C@]1(C)CCC1[C@H]2CC=C2[C@]1(C)CCC(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
• InChIKey: QQVJEIZJHDPTSH-IVBRMYKLSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2R,10S,11S,14R,15S)-14-(^2H₃)acetyl-2,15-dimethyl(14-^2H)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• IUPAC Traditional name: sodium (2R,10S,11S,14R,15S)-14-(^2H₃)acetyl-2,15-dimethyl(14-^2H)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• Synonyms: 3β-Hydroxy-5-pregnen-20-one-17A, 21,21,21-d4 3-sulfate; 3-Hydroxypregn-5-en-10-one-17A, 21,21,21-d4 sulfate; 5-Pregnen-3β-ol-20-one-17A, 21,21,21-d4 sulfate; Sodium pregnenolone-17A, 21,21,21-d4 sulfate

Database IDs

• PubChem SID: 162230881
• PubChem CID: 71309947

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

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 422.47 by atom % calculation
• Empirical Formula (Hill Notation): C21D4H27NaO5S

DETAILS

Sigma Aldrich - 721301

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.