Molecule ID: 42626451

IUPAC Name: [(2S)-1-[(2S,5S,6S,9S,12S,13R,16S,18R)-16-[(2S,3R,4S,5R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4S,5R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-6-yl]-4-methylpentan-2-yl] acetate

Description: The molecule is a pentacyclic triterpenoid, a glycoside and a carbohydrate derivative. It has a role as an antifungal agent. It derives from a hydride of a lanostane.

SMILES: CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3CO[C@@H](O[C@H]4CC[C@]5(C)[C@@H]6CC[C@]78C(=O)O[C@@](C)(C[C@H](CC(C)C)OC(C)=O)[C@H]7CC[C@@]8(C)C6=CC[C@H]5C4(C)C)[C@H](O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O

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

InChI: InChI=1S/C68H110O32/c1-27(2)20-30(90-29(4)72)21-67(9)39-15-18-66(8)32-12-13-38-64(5,6)40(16-17-65(38,7)31(32)14-19-68(39,66)63(84)100-67)95-62-56(44(77)37(26-88-62)94-59-50(83)55(43(76)36(24-71)91-59)98-61-49(82)54(86-11)42(75)35(23-70)93-61)99-58-46(79)45(78)51(28(3)89-58)96-57-47(80)52(33(73)25-87-57)97-60-48(81)53(85-10)41(74)34(22-69)92-60/h12,27-28,30-31,33-62,69-71,73-83H,13-26H2,1-11H3/t28-,30+,31-,33-,34-,35-,36-,37-,38+,39-,40+,41-,42-,43-,44+,45-,46-,47-,48-,49-,50-,51-,52+,53+,54+,55+,56-,57+,58+,59+,60+,61+,62+,65-,66+,67+,68-/m1/s1

Molecular Properties:
- Polar Surface Area: 465.0 Ų
- LogP: -1.3