Molecule ID: 44139747

IUPAC Name: [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(2,4-dihydroxy-6-methylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 2,4-dihydroxy-6-methylbenzoate

Description: The molecule is a glycosyl glycoside derivative that consists of alpha,alpha-trehalose substituted at positions 6 and 6' by O-2,4-dihydroxy-6-methylbenzoyl groups. It is isolated from the culture broth of actinomycete, Nonomuraea, and has antitumor activity. It has a role as a metabolite and an antimicrobial agent. It is a member of resorcinols, a glycosyl glycoside derivative and a benzoate ester. It derives from an o-orsellinic acid and an alpha,alpha-trehalose.

SMILES: Cc1cc(O)cc(O)c1C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)c3c(C)cc(O)cc3O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

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

InChI: InChI=1S/C28H34O17/c1-9-3-11(29)5-13(31)17(9)25(39)41-7-15-19(33)21(35)23(37)27(43-15)45-28-24(38)22(36)20(34)16(44-28)8-42-26(40)18-10(2)4-12(30)6-14(18)32/h3-6,15-16,19-24,27-38H,7-8H2,1-2H3/t15-,16-,19-,20-,21+,22+,23-,24-,27-,28-/m1/s1

Molecular Properties:
- Polar Surface Area: 283.0 Ų
- LogP: -0.4