SJT
- Molecular formula
- C28 H45 N O8
- Molecular weight (g/mol)
- 523.67
- Classification
- NATURAL_PRODUCT
Related PDB structures · 3
Names & identifiers
- IUPAC name
- spliceostatin A (form II)
- SMILES
- CC1CC(C(OC1CC=C(C)C=CC2C(C(CC(O2)(C)OC)(C)O)O)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]2[C@H]([C@@](C[C@@](O2)(C)OC)(C)O)O)C)NC(=O)/C=C[C@H](C)OC(=O)C
- InChI
- InChI=1S/C28H45NO8/c1-17(10-13-24-26(32)27(6,33)16-28(7,34-8)37-24)9-12-23-18(2)15-22(20(4)36-23)29-25(31)14-11-19(3)35-21(5)30/h9-11,13-14,18-20,22-24,26,32-33H,12,15-16H2,1-8H3,(H,29,31)/b13-10+,14-11-,17-9+/t18-,19-,20+,22+,23-,24+,26+,27-,28-/m0/s1
- InChIKey
- KFBJURVXOOMXKK-GSHHMAPISA-N
Chemical & physical properties
- HBA
- 8
- HBD
- 3
- TPSA (Ų)
- 123.55
- cLogP
- 2.95
- Chiral atoms
- 9
- Molar refractivity
- 139.46
- Rings
- 2
- Aromatic rings
- 0
- Fraction Csp³
- 0.71
- Formal charge
- 0
Calculated properties
QED0.239
NPScore0.179879967
SAScore9.174146097