Molecule ID: 16203645

IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13S,14R,16R,18R)-8,16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Description: The molecule is a steroid saponin that consists of (1beta,3beta,5beta,25S)-spirostan-1,3,17-triol attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranosyl moiety at position 1 via a glycosidic linkage. It is isolated from the rhizomes of Convallaria majalis and exhibits significant cytotoxicity against human submandibular gland carcinoma (HSG) cells. It has a role as a metabolite. It is a trisaccharide derivative, a 3beta-hydroxy steroid, a 17alpha-hydroxy steroid and a steroid saponin. It derives from a hydride of a (25S)-5beta-spirostan.

SMILES: C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C

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

InChI: InChI=1S/C44H72O18/c1-18-8-11-43(56-16-18)20(3)44(54)29(62-43)14-25-23-7-6-21-12-22(46)13-28(42(21,5)24(23)9-10-41(25,44)4)59-40-37(61-39-35(53)33(51)32(50)27(15-45)58-39)36(30(48)19(2)57-40)60-38-34(52)31(49)26(47)17-55-38/h18-40,45-54H,6-17H2,1-5H3/t18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30+,31-,32+,33-,34+,35+,36-,37+,38-,39-,40-,41-,42-,43+,44+/m0/s1

Molecular Properties:
- Polar Surface Area: 276.0 Ų
- LogP: 0.1