(4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]pentanoic acid sodium

• ChemBase ID: 131343
• Molecular Formular: C24H38NaO6S
• Molecular Mass: 477.60969
• Monoisotopic Mass: 477.22867922
• SMILES: C[C@H](CCC(=O)O)[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: OC(=O)CC[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.[Na]
• InChI: InChI=1S/C24H38O6S.Na/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3;/h5,15,17-21H,4,6-14H2,1-3H3,(H,25,26)(H,27,28,29);/t15-,17+,18+,19-,20+,21+,23+,24-;/m1./s1
• InChIKey: WTMXSNJUANIKSF-ODOGWOHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]pentanoic acid sodium
• IUPAC Traditional name: (4R)-4-[(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-5-(sulfooxy)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-14-yl]pentanoic acid sodium
• Synonyms: 3β-Hydroxychol-5-en-24-oic acid 3-sulfate sodium salt; 3β-羟基-5-胆烯-24-酸-3-硫酸盐; 5-胆烯-24-酸-3β-醇-3-硫酸盐; 3β-羟基胆-5-烯-24-酸-3-硫酸盐 钠盐

Database IDs

• CAS Number: 103404-56-4
• PubChem SID: 162225621
• PubChem CID: 71308421

CALCULATED PROPERTIES

• Acid pKa: -1.3632761
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5423772
• LogD (pH = 7.4): -0.22994326
• Log P: 4.671477
• Molar Refractivity: 118.5231 cm^3
• Polarizability: 47.639683 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 6
• 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