Molecule ID: 25229651

IUPAC Name: (1R,5S,6R,7R,10R,11R,14S,15S,20R,21R)-20-acetyloxy-18-hydroxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid

Description: The molecule is a triterpene glycoside and hemiacetal isolated from a fermentation of Hormonema sp. and which specifically inhibits glucan synthesis in fungal cells. It has a role as an antifungal agent. It is a triterpenoid saponin, a monosaccharide derivative and a lactol.

SMILES: CC(=O)O[C@@H]1C[C@]23C4=CC[C@@]5(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]5(C)[C@H]4CC[C@H]2[C@@](C)(COC3O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

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

InChI: InChI=1S/C38H60O12/c1-18(2)19(3)34(5)13-14-36(7)21-9-10-25-35(6)17-47-33(46)38(25,22(21)11-12-37(36,8)29(34)31(44)45)15-23(48-20(4)40)30(35)50-32-28(43)27(42)26(41)24(16-39)49-32/h11,18-19,21,23-30,32-33,39,41-43,46H,9-10,12-17H2,1-8H3,(H,44,45)/t19-,21+,23-,24-,25+,26-,27+,28-,29-,30+,32+,33?,34-,35-,36-,37+,38+/m1/s1

Molecular Properties:
- Polar Surface Area: 192.0 Ų
- LogP: 4.0