Molecule ID: 101946475

IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,2R,3S,4S,5R,6S)-2,3,5-trihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxyoxane-3,4,5-triol

Description: The molecule is a member of the class of validamycins that is validamycin A in which the pro-R hydrogen at the unsubstituted position of the cycloxexane ring has been replaced by a hydroxy group. It is an antibiotic fungicide, a polyol, a secondary amino compound and a member of validamycins.

SMILES: OCC1=C[C@H](N[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

SELFIES: [O][C][C][=C][C@H1][Branch2][Ring2][=N][N][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][=Branch1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][S][O]

InChI: InChI=1S/C20H35NO14/c22-2-5-1-7(12(27)15(30)10(5)25)21-9-11(26)6(3-23)19(17(32)14(9)29)35-20-18(33)16(31)13(28)8(4-24)34-20/h1,6-33H,2-4H2/t6-,7-,8+,9-,10+,11+,12-,13+,14-,15-,16-,17+,18+,19+,20-/m0/s1

Molecular Properties:
- Polar Surface Area: 273.0 Ų
- LogP: -6.7