sodium 3-({2-[(2S,15S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}carbonyl)benzene-1-sulfonate

• ChemBase ID: 186377
• Molecular Formular: C29H32FNaO9S
• Molecular Mass: 598.6121532
• Monoisotopic Mass: 598.16487611
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=O)C=C4)CC3)C)(C(C2)O)F)CC(C1(C(=O)COC(=O)c1cc(S(=O)(=O)[O-])ccc1)O)C)C.[Na+]
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CCC1C2(F)C(O)C[C@]2(C1CC(C2(O)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)[O-])C)C)C.[Na+]
• InChI: InChI=1S/C29H33FO9S.Na/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38;/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38);/q;+1/p-1/t16?,21?,22?,23?,26-,27-,28?,29?;/m0./s1
• InChIKey: RPBJOYICBFNIMN-MFKSTZGJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-({2-[(2S,15S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}carbonyl)benzene-1-sulfonate
• IUPAC Traditional name: sodium 3-({2-[(2S,15S)-1-fluoro-14,17-dihydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}carbonyl)benzenesulfonate

Database IDs

• PubChem SID: 164242287
• PubChem CID: 23704773

CALCULATED PROPERTIES

• Acid pKa: -2.5191464
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.9813784
• LogD (pH = 7.4): 0.9813735
• Log P: 1.2153805
• Molar Refractivity: 141.8157 cm^3
• Polarizability: 55.76549 Å^3
• Polar Surface Area: 158.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds