disodium 2-{19-oxido-7-oxo-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3,5,8,10,12,15,17,19,21-decaen-13-yl}benzoate

• ChemBase ID: 185969
• Molecular Formular: C28H14Na2O5
• Molecular Mass: 476.3873
• Monoisotopic Mass: 476.06366211
• SMILES: c12c(c(c3c(o2)c2c(cc3)cc([O-])cc2)c2c(C(=O)[O-])cccc2)ccc2c1ccc(=O)c2.[Na+].[Na+]
• Canonical SMILES: [O-]c1ccc2c(c1)ccc1c2oc2c3ccc(=O)cc3ccc2c1c1ccccc1C(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C28H16O5.2Na/c29-17-7-11-19-15(13-17)5-9-23-25(21-3-1-2-4-22(21)28(31)32)24-10-6-16-14-18(30)8-12-20(16)27(24)33-26(19)23;;/h1-14,29H,(H,31,32);;/q;2*+1/p-2
• InChIKey: SONJUVPCCXLBCF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-{19-oxido-7-oxo-2-oxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosa-1(14),3,5,8,10,12,15,17,19,21-decaen-13-yl}benzoate
• IUPAC Traditional name: disodium 2-{19-oxido-7-oxo-2-oxapentacyclo[12.8.0.0^3,^1^2.0^4,^9.0^1^7,^2^2]docosa-1(14),3,5,8,10,12,15,17,19,21-decaen-13-yl}benzoate

Database IDs

• PubChem SID: 164241879
• PubChem CID: 6454651

CALCULATED PROPERTIES

• Acid pKa: 3.615575
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.310372
• LogD (pH = 7.4): 0.84837675
• Log P: 4.1907635
• Molar Refractivity: 159.4472 cm^3
• Polarizability: 47.68776 Å^3
• Polar Surface Area: 89.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 Na+
• Classification: Derivatives & analogs of Natural Compounds