Molecule ID: 70697865

IUPAC Name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxyoxan-3-yl] 3,4,5-trimethoxybenzoate

Description: The molecule is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.

SMILES: COc1cc(C(=O)O[C@H]2[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@@H](O)[C@@H]2O)cc(OC)c1OC

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

InChI: InChI=1S/C67H102O32/c1-27(2)10-13-36(71)28(3)67(84)44(96-64-58(91-29(4)70)54(38(73)25-89-64)98-63-57(45(74)37(72)24-88-63)97-59(83)30-18-39(85-7)55(87-9)40(19-30)86-8)21-35-33-12-11-31-20-32(14-16-65(31,5)34(33)15-17-66(35,67)6)92-61-51(80)49(78)47(76)43(95-61)26-90-60-53(82)50(79)56(42(23-69)94-60)99-62-52(81)48(77)46(75)41(22-68)93-62/h11,18-19,27-28,32-35,37-38,41-54,56-58,60-64,68-69,72-82,84H,10,12-17,20-26H2,1-9H3/t28-,32-,33+,34-,35-,37+,38-,41+,42+,43+,44-,45-,46+,47+,48-,49-,50+,51+,52+,53+,54-,56+,57+,58+,60+,61+,62-,63-,64-,65-,66-,67+/m0/s1

Molecular Properties:
- Polar Surface Area: 473.0 Ų
- LogP: -1.6