(2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

• ChemBase ID: 177792
• Molecular Formular: C35H58O7
• Molecular Mass: 590.83082
• Monoisotopic Mass: 590.4182542
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1C(=O)O)OC1CC2=CC[C@@H]3[C@@H]([C@]2(CC1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CC[C@H](C(C)C)CC)C)C)O)O)O
• Canonical SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)C
• InChI: InChI=1S/C35H58O7/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(14-16-34(22,5)27(24)15-17-35(25,26)6)41-33-30(38)28(36)29(37)31(42-33)32(39)40/h10,19-21,23-31,33,36-38H,7-9,11-18H2,1-6H3,(H,39,40)/t20-,21-,23?,24+,25-,26+,27+,28+,29+,30-,31+,33-,34+,35-/m1/s1
• InChIKey: REARGUUVUPUXPW-ILLHSJILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• IUPAC Traditional name: (2S,3S,4S,5R,6R)-6-{[(1S,2R,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• Synonyms: β-Sitosterol β-D-Glucuronide

Database IDs

• CAS Number: 126251-01-2
• PubChem SID: 164233702
• PubChem CID: 71752209

CALCULATED PROPERTIES

• Acid pKa: 3.4323077
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 4.337267
• LogD (pH = 7.4): 2.9993892
• Log P: 6.3939157
• Molar Refractivity: 162.0468 cm^3
• Polarizability: 65.07111 Å^3
• Polar Surface Area: 116.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false