[(1S,2S,5R,7R,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxidanesulfonic acid sodium

• ChemBase ID: 132282
• Molecular Formular: C19H30NaO5S
• Molecular Mass: 393.49327
• Monoisotopic Mass: 393.17116434
• SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)OS(=O)(=O)O.[Na]
• Canonical SMILES: O=C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OS(=O)(=O)O.[Na]
• InChI: InChI=1S/C19H30O5S.Na/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18;/h12-16H,3-11H2,1-2H3,(H,21,22,23);/t12-,13-,14+,15+,16+,18+,19+;/m1./s1
• InChIKey: FIQFEPBTTJDSMK-DXUXAWASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2S,5R,7R,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxidanesulfonic acid sodium
• IUPAC Traditional name: [(1S,2S,5R,7R,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxidanesulfonic acid sodium
• Synonyms: 3α-Hydroxy-5β-androstan-17-one 3-sulfate; 5β-Androstan-3α-ol-17-one 3-sulfate; Etiocholan-3α-ol-17-one sulfate sodium salt

Database IDs

• CAS Number: 2681-45-0
• PubChem SID: 162226559
• PubChem CID: 71308538

CALCULATED PROPERTIES

• Acid pKa: -1.3307185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4458867
• LogD (pH = 7.4): 1.4458717
• Log P: 3.8222704
• Molar Refractivity: 93.8007 cm^3
• Polarizability: 38.24276 Å^3
• Polar Surface Area: 80.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter