sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3-sulfonate

• ChemBase ID: 287208
• Molecular Formular: C20H27NaO5S
• Molecular Mass: 402.48015
• Monoisotopic Mass: 402.14768925
• SMILES: O=S(=O)(c1c(C(C)C)cc2CC[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)c2c1)[O-].[Na+]
• Canonical SMILES: OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2cc(c(c1)C(C)C)S(=O)(=O)[O-])C.[Na+]
• InChI: InChI=1S/C20H28O5S.Na/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25;/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25);/q;+1/p-1/t17-,19-,20-;/m1./s1
• InChIKey: RCVIHORGZULVTN-YGJXXQMASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (4bS,8R,8aR)-8-carboxy-4b,8-dimethyl-2-(propan-2-yl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-3-sulfonate
• IUPAC Traditional name: sodium (4bS,8R,8aR)-8-carboxy-2-isopropyl-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-3-sulfonate
• Synonyms: Ecabet sodium

Database IDs

• CAS Number: 86408-72-2
• MDL Number: MFCD00866896
• PubChem SID: 180672739
• PubChem CID: 23663982

CALCULATED PROPERTIES

• Acid pKa: -1.477968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.93896943
• LogD (pH = 7.4): -0.6649146
• Log P: 4.9296713
• Molar Refractivity: 98.9448 cm^3
• Polarizability: 39.51921 Å^3
• Polar Surface Area: 94.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%