disodium (1R,2S,10S,14R,15S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase ID: 119641
• Molecular Formular: C22H28FNa2O8P
• Molecular Mass: 516.4046242
• Monoisotopic Mass: 516.13012127
• SMILES: [C@@]12(C([C@H]3[C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)(C(C2)O)F)CC([C@@]1(C(=O)COP(=O)([O-])[O-])O)C)C.[Na+].[Na+]
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)C(O)C[C@]2(C1CC([C@]2(O)C(=O)COP(=O)([O-])[O-])C)C)C.[Na+].[Na+]
• InChI: InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12?,15-,16?,17?,19-,20-,21-,22-;;/m0../s1
• InChIKey: PLCQGRYPOISRTQ-OKWKXAJWSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium (1R,2S,10S,14R,15S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC Traditional name: disodium (1R,2S,10S,14R,15S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-14-[2-(phosphonatooxy)acetyl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• Synonyms: sodium 2-((8S,9R,10S,13S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl phosphate

Database IDs

• PubChem SID: 162108120
• PubChem CID: 16394622

CALCULATED PROPERTIES

• Acid pKa: 1.175686
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.8912381
• LogD (pH = 7.4): -2.0118082
• Log P: 1.5580037
• Molar Refractivity: 111.1224 cm^3
• Polarizability: 43.829224 Å^3
• Polar Surface Area: 147.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 Na+