(4aS,6aS,6bR,10S,12aR)-10-hydroxy-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: 104018
• Molecular Formular: C30H48O3
• Molecular Mass: 456.70032
• Monoisotopic Mass: 456.3603454
• SMILES: CC1(C)CC[C@@]2(CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@@H](C(C)(C)C5CC[C@@]34C)O)C2C1)C(=O)O
• Canonical SMILES: O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1(C2CC=C2[C@@]1(C)CC[C@@]1(C2CC(C)(C)CC1)C(=O)O)C)C
• InChI: InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20?,21?,22?,23-,27-,28+,29+,30-/m0/s1
• InChIKey: MIJYXULNPSFWEK-FQRDBSNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,6aS,6bR,10S,12aR)-10-hydroxy-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: (4aS,6aS,6bR,10S,12aR)-10-hydroxy-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: 3-Hydroxyolean-12-en-28-oic acid; OLEANOLIC ACID

Database IDs

• CAS Number: 508-02-1
• EC Number: 208-081-6
• PubChem SID: 162090994
• PubChem CID: 3010929

CALCULATED PROPERTIES

• Acid pKa: 4.7442603
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.7696033
• LogD (pH = 7.4): 3.992649
• Log P: 6.5948334
• Molar Refractivity: 133.6245 cm^3
• Polarizability: 53.23124 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: RK0177965

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02153981

(3-Hydroxyolean-12-en-28-oic acid) Purity: ~98%

MP Biomedicals - 05225150

MP Biomedicals Rare Chemical collection