STD
- Molecular formula
- C32 H44 N2 O9
- Molecular weight (g/mol)
- 600.71
- Classification
- NATURAL_PRODUCT
Related PDB structures · 2
Names & identifiers
- IUPAC name
- STREPTOLYDIGIN
- SMILES
- CC1C2C=CC3(CO3)C(O2)(OC1C(C)C=C(C)C=CC(=C4C(=O)C(N(C4=O)C5CCC(C(O5)C)O)C(C)C(=O)NC)O)C
- Isomeric SMILES
- C[C@H]1[C@H]2C=C[C@@]3(CO3)[C@](O2)(O[C@@H]1[C@H](C)C=C(/C)C=CC(=C/4C(=O)[C@@H](N(C4=O)[C@@H]5CC[C@@H]([C@@H](O5)C)O)[C@H](C)C(=O)NC)O)C
- InChI
- InChI=1S/C32H44N2O9/c1-16(14-17(2)28-18(3)23-12-13-32(15-40-32)31(6,42-23)43-28)8-9-22(36)25-27(37)26(19(4)29(38)33-7)34(30(25)39)24-11-10-21(35)20(5)41-24/h8-9,12-14,17-21,23-24,26,28,35-36H,10-11,15H2,1-7H3,(H,33,38)/b9-8+,16-14+,25-22+/t17-,18+,19+,20+,21+,23-,24+,26+,28-,31-,32-/m1/s1
- InChIKey
- KVTPRMVXYZKLIG-NCAOFHFGSA-N
- CAS
- 7229-50-7
Chemical & physical properties
- HBA
- 9
- HBD
- 3
- TPSA (Ų)
- 147.16
- cLogP
- 2.46
- Chiral atoms
- 11
- Molar refractivity
- 155.3
- Rings
- 5
- Aromatic rings
- 0
- Fraction Csp³
- 0.66
- Formal charge
- 0
Calculated properties
QED0.1
NPScore0.156279237
SAScore9.470733501