07I
- Molecular formula
- C26 H37 N O6
- Molecular weight (g/mol)
- 459.58
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- Spliceostatin E (form I)
- SMILES
- CC1CC(C(OC1CC=C(C)C=CC2CC(=CC(=O)O2)C)C)NC(=O)C=CC(C)OC(=O)C
- Isomeric SMILES
- C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(C)/C=C/[C@@H]2CC(=CC(=O)O2)C)C)NC(=O)/C=C[C@H](C)OC(=O)C
- InChI
- InChI=1S/C26H37NO6/c1-16(7-10-22-13-17(2)14-26(30)33-22)8-11-24-18(3)15-23(20(5)32-24)27-25(29)12-9-19(4)31-21(6)28/h7-10,12,14,18-20,22-24H,11,13,15H2,1-6H3,(H,27,29)/b10-7+,12-9-,16-8+/t18-,19-,20+,22+,23+,24-/m0/s1
- InChIKey
- CDYGVGCTHMNLJY-FLMQFJOVSA-N
Chemical & physical properties
- HBA
- 6
- HBD
- 1
- TPSA (Ų)
- 90.93
- cLogP
- 3.95
- Chiral atoms
- 6
- Molar refractivity
- 126.18
- Rings
- 2
- Aromatic rings
- 0
- Fraction Csp³
- 0.58
- Formal charge
- 0
Calculated properties
QED0.336
NPScore0.168076634
SAScore8.874736482