3,4,5-trihydroxy-6-({5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl}oxy)oxane-2-carboxylic acid potassium

• ChemBase ID: 131954
• Molecular Formular: C25H40KO8
• Molecular Mass: 507.6786
• Monoisotopic Mass: 507.23602492
• SMILES: CC12CCC(CC1CCC1C2CCC2(C1CCC2OC1C(C(C(C(O1)C(=O)O)O)O)O)C)O.[K]
• Canonical SMILES: OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2OC1OC(C(=O)O)C(C(C1O)O)O)C)C.[K]
• InChI: InChI=1S/C25H40O8.K/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31;/h12-21,23,26-29H,3-11H2,1-2H3,(H,30,31)
• InChIKey: XFCUSEZEEZOSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trihydroxy-6-({5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl}oxy)oxane-2-carboxylic acid potassium
• IUPAC Traditional name: 3,4,5-trihydroxy-6-({5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl}oxy)oxane-2-carboxylic acid potassium
• Synonyms: 3α,17β-Dihydroxy-5α-androstane 17β-D-glucuronide; 5α-Androstane-3α,17β-diol 17β-D-glucuronide sodium salt

Database IDs

• CAS Number: 102029-79-8
• MDL Number: MFCD00078885
• PubChem SID: 162226231
• PubChem CID: 45052347

CALCULATED PROPERTIES

• Acid pKa: 3.6274648
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -0.11566478
• LogD (pH = 7.4): -1.5800694
• Log P: 1.7531958
• Molar Refractivity: 116.9119 cm^3
• Polarizability: 47.620476 Å^3
• Polar Surface Area: 136.68 Å^2
• Rotatable Bonds: 3
• 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