(1S,4aR,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-2,2,6a,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: 305426
• Molecular Formular: C30H48O5
• Molecular Mass: 488.69912
• Monoisotopic Mass: 488.35017464
• SMILES: [C@@H]1([C@@H](C([C@H]2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@](CC2)(C(=O)O)CCC([C@H]1O)(C)C)C)C)C)(C)C)O)O
• Canonical SMILES: O[C@@H]1C[C@@]2(C)[C@H](C([C@H]1O)(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@H](O)C(C)(C)CC1)C(=O)O)C
• InChI: InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1
• InChIKey: XJMYUPJDAFKICJ-YZTGESMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4aR,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-2,2,6a,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,4aR,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
• Synonyms: Arjunic acid

Database IDs

• CAS Number: 31298-06-3

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 3.454964
• LogD (pH = 7.4): 1.6775551
• Log P: 4.3670726
• Molar Refractivity: 136.4245 cm^3
• Polarizability: 54.46818 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.643561

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 95.0