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

• ChemBase ID: 132556
• Molecular Formular: C27H45NaO4S
• Molecular Mass: 488.69857
• Monoisotopic Mass: 488.2936252
• SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OS(=O)(=O)[O-])C)C.[Na+]
• Canonical SMILES: CC(CCC[C@H]([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-])C)C.[Na+]
• InChI: InChI=1S/C27H46O4S.Na/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5;/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30);/q;+1/p-1/t19-,21+,22+,23-,24+,25+,26+,27-;/m1./s1
• InChIKey: LMPVQXVJTZWENW-KPNWGBFJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]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,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl sulfate
• Synonyms: 5-Cholesten-3β-ol sulfate sodium salt; Cholesterol 3-sulfate sodium salt; Cholesteryl sodium sulfate; Cholesteryl sulfate sodium salt; Sodium cholesteryl sulfate

Database IDs

• CAS Number: 2864-50-8
• MDL Number: MFCD00079091
• Beilstein Number: 3899884
• PubChem SID: 24893166; 162226833; 24856334
• PubChem CID: 23679068

CALCULATED PROPERTIES

• Acid pKa: -1.3632758
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.79149
• LogD (pH = 7.4): 4.7914762
• Log P: 7.167875
• Molar Refractivity: 129.4866 cm^3
• Polarizability: 52.49241 Å^3
• Polar Surface Area: 66.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥98.0% (TLC)
• Grade: purum
• Description: anionic
• Impurities: ~5% water
• Empirical Formula (Hill Notation): C27H45NaO4S