sodium 4-{2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2-oxoethoxy}-4-oxobutanoate

• ChemBase ID: 119283
• Molecular Formular: C25H35NaO6
• Molecular Mass: 454.53157
• Monoisotopic Mass: 454.23313312
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4([C@H](CC(=O)CC4)CC3)C)CC2)CC[C@@H]1C(=O)COC(=O)CCC(=O)[O-])C.[Na+]
• Canonical SMILES: [O-]C(=O)CCC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CCC(=O)C2.[Na+]
• InChI: InChI=1S/C25H36O6.Na/c1-24-11-9-16(26)13-15(24)3-4-17-18-5-6-20(25(18,2)12-10-19(17)24)21(27)14-31-23(30)8-7-22(28)29;/h15,17-20H,3-14H2,1-2H3,(H,28,29);/q;+1/p-1/t15-,17-,18-,19-,20+,24-,25-;/m0./s1
• InChIKey: BFQDICGJHAONBN-ZWYAOUBDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-{2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethoxy}-4-oxobutanoate
• IUPAC Traditional name: sodium 4-{2-[(1S,2S,7S,10R,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2-oxoethoxy}-4-oxobutanoate
• Synonyms: sodium 4-(2-((5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy)-4-oxobutanoate

Database IDs

• PubChem SID: 162107474
• PubChem CID: 23683205

CALCULATED PROPERTIES

• Acid pKa: 3.742547
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8854797
• LogD (pH = 7.4): 0.3553506
• Log P: 3.643179
• Molar Refractivity: 124.4627 cm^3
• Polarizability: 45.214462 Å^3
• Polar Surface Area: 100.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+