disodium (4aS,6aS,6bR,10S,12aS,12bR,14bR)-10-[(3-carboxylatopropanoyl)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-carboxylate

• ChemBase ID: 313091
• Molecular Formular: C34H48Na2O7
• Molecular Mass: 614.72026
• Monoisotopic Mass: 614.31954244
• SMILES: C1[C@@H](C(C2[C@](C1)([C@@H]1[C@@](CC2)([C@]2(C(=CC1=O)[C@H]1[C@@](CC2)(CCC(C1)(C)C(=O)[O-])C)C)C)C)(C)C)OC(=O)CCC(=O)[O-].[Na+].[Na+]
• 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]2CC(C)(CC1)C(=O)[O-])C)C)C)CCC(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C34H50O7.2Na/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);;/q;2*+1/p-2/t21-,23?,24-,27+,30+,31?,32-,33+,34+;;/m0../s1
• InChIKey: BQENDLAVTKRQMS-FDPMUVMVSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (4aS,6aS,6bR,10S,12aS,12bR,14bR)-10-[(3-carboxylatopropanoyl)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-carboxylate
• IUPAC Traditional name: disodium (4aS,6aS,6bR,10S,12aS,12bR,14bR)-10-[(3-carboxylatopropanoyl)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-carboxylate
• Synonyms: Carbenoxolone disodiuM

Database IDs

• CAS Number: 7421-40-1

CALCULATED PROPERTIES

• Acid pKa: 4.040276
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.942621
• LogD (pH = 7.4): 0.45077795
• Log P: 6.297316
• Molar Refractivity: 175.9875 cm^3
• Polarizability: 61.127056 Å^3
• Polar Surface Area: 123.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: disodiuM