(1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

• ChemBase ID: 126711
• Molecular Formular: C30H48O4
• Molecular Mass: 472.69972
• Monoisotopic Mass: 472.35526002
• SMILES: O=C(O)[C@]12[C@H](C3=CC[C@H]4[C@](CC[C@@H]5[C@]4(C)C[C@@H](O)[C@H](O)C5(C)C)(C)[C@]3(C)CC1)[C@@H](C)[C@H](C)CC2
• Canonical SMILES: C[C@@H]1CC[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)C[C@@H](O)[C@@H](C1(C)C)O)C(=O)O
• InChI: InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
• InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
• IUPAC Traditional name: (1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• Synonyms: glucosol; corsolic acid; colosic acid; 2alpha-Hydroxyursolic acid; Corosolic acid; 2-Hydroxyursolic acid; Corosolic acid

Database IDs

• CAS Number: 4547-24-4
• PubChem SID: 162221039
• PubChem CID: 6918774
• Chemspider ID: 5293965
• Wikipedia Title: Corosolic_acid

CALCULATED PROPERTIES

• Acid pKa: 4.7441254
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.681558
• LogD (pH = 7.4): 2.9045994
• Log P: 5.5069017
• Molar Refractivity: 135.0595 cm^3
• Polarizability: 53.8447 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.0