4-{[(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]oxy}-4-oxobutanoic acid

• ChemBase ID: 155288
• Molecular Formular: C31H50O4
• Molecular Mass: 486.7263
• Monoisotopic Mass: 486.37091008
• 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)OC(=O)CCC(=O)O)C)C
• 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)OC(=O)CCC(=O)O)C)C
• InChI: InChI=1S/C31H50O4/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(35-29(34)14-13-28(32)33)15-17-30(22,4)27(24)16-18-31(25,26)5/h9,20-21,23-27H,6-8,10-19H2,1-5H3,(H,32,33)/t21-,23+,24+,25-,26+,27+,30+,31-/m1/s1
• InChIKey: WLNARFZDISHUGS-MIXBDBMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(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]oxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[(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]oxy}-4-oxobutanoic acid
• Synonyms: 3β-Hydroxy-5-cholestene 3-hemisuccinate; 5-Cholesten-3β-ol 3-hemisuccinate; Cholesteryl hydrogen succinate; Cholesteryl hemisuccinate; 胆固醇半琥珀酸酯; 胆甾醇琥珀酸酯; 胆固醇琥珀酸单酯

Database IDs

• CAS Number: 1510-21-0
• EC Number: 216-148-6
• MDL Number: MFCD00037705
• PubChem SID: 162249426; 24892873
• PubChem CID: 65082

CALCULATED PROPERTIES

• Acid pKa: 4.0662127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9328523
• LogD (pH = 7.4): 4.2590075
• Log P: 7.378877
• Molar Refractivity: 140.6613 cm^3
• Polarizability: 55.942287 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 10
• 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

Product Information

• Empirical Formula (Hill Notation): C31H50O4

DETAILS

Sigma Aldrich - C6512

Packaging
5, 25 g in poly bottle