STU
- Molecular formula
- C28 H26 N4 O3
- Molecular weight (g/mol)
- 466.54
- Classification
- NATURAL_PRODUCT
Related PDB structures · 3
Names & identifiers
- IUPAC name
- STAUROSPORINE
- SMILES
- CC12C(C(CC(O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
- Isomeric SMILES
- C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
- InChI
- InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
- InChIKey
- HKSZLNNOFSGOKW-FYTWVXJKSA-N
- CAS
- 62996-74-1
Chemical & physical properties
- HBA
- 6
- HBD
- 2
- TPSA (Ų)
- 69.45
- cLogP
- 4.35
- Chiral atoms
- 4
- Molar refractivity
- 135.65
- Rings
- 8
- Aromatic rings
- 5
- Fraction Csp³
- 0.32
- Formal charge
- 0
Calculated properties
QED0.406
NPScore0.228918318
SAScore8.620131783