T3Y
- Molecular formula
- C28 H24 O16 S4
- Molecular weight (g/mol)
- 744.75
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 3
Names & identifiers
- IUPAC name
- 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid
- SMILES
- c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
- Isomeric SMILES
- c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
- InChI
- InChI=1S/C28H24O16S4/c29-25-13-1-14-6-22(46(36,37)38)8-16(26(14)30)3-18-10-24(48(42,43)44)12-20(28(18)32)4-19-11-23(47(39,40)41)9-17(27(19)31)2-15(25)7-21(5-13)45(33,34)35/h5-12,29-32H,1-4H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
- InChIKey
- JFYBCAFLVNKHHG-UHFFFAOYSA-N
Chemical & physical properties
- HBA
- 12
- HBD
- 8
- TPSA (Ų)
- 298.4
- cLogP
- 2.17
- Chiral atoms
- 0
- Molar refractivity
- 162.91
- Rings
- 5
- Aromatic rings
- 4
- Fraction Csp³
- 0.14
- Formal charge
- 0
Calculated properties
QED0.122
NPScore-0.024469808
SAScore8.140117622