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

• ChemBase ID: 70651
• Molecular Formular: C34H50O7
• Molecular Mass: 570.7566
• Monoisotopic Mass: 570.35565394
• SMILES: [C@@H]1(CC[C@]2(C(C1(C)C)CC[C@@]1(C)[C@]3(C)CC[C@@]4(C)CC[C@@](C)(C(=O)O)C[C@@H]4C3=CC(=O)[C@H]21)C)OC(=O)CCC(=O)O
• Canonical SMILES: O=C(O[C@H]1CC[C@]2(C(C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@@H]2C[C@@](C)(CC1)C(=O)O)C)C)C)CCC(=O)O
• InChI: InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23?,24+,27-,30-,31-,32+,33-,34-/m1/s1
• InChIKey: OBZHEBDUNPOCJG-SMVPYXKTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,4aS,6aS,6bR,10S,12aS,12bR,14bS)-10-[(3-carboxypropanoyl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
• IUPAC Traditional name: (2R,4aS,6aS,6bR,10S,12aS,12bR,14bS)-10-[(3-carboxypropanoyl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,7,8,8a,10,11,12,12b,14b-dodecahydro-1H-picene-2-carboxylic acid
• Synonyms: (3Beta,20beta)-3-(3-Carboxy-1-oxopropoxy)-11-oxoolean-12-en-29-oic acid; Carbenoxolone

Database IDs

• CAS Number: 5697-56-3
• MDL Number: MFCD00867458
• PubChem SID: 162036366
• PubChem CID: 56965767

CALCULATED PROPERTIES

• Acid pKa: 4.040276
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.942621
• LogD (pH = 7.4): 0.45077795
• Log P: 6.297316
• Molar Refractivity: 154.3133 cm^3
• Polarizability: 61.350376 Å^3
• Polar Surface Area: 117.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%