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(25S)-1beta-(6-Deoxy-beta-D-galactopyranosyloxy)-3beta-(alpha-L-rhamnopyranosyloxy)spirost-5-ene

PubChem CID: 21630160

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Compound Synonyms Liriopesides B, 87425-34-1, Nolinospiroside F, (2S,3R,4R,5R,6R)-2-methyl-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol, Liriopesides B?, GLXC-13556, 2-methyl-6-[5',7,9,13-tetramethyl-14-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol, AKOS026674338, (25S)-1beta-(6-Deoxy-beta-D-galactopyranosyloxy)-3beta-(alpha-L-rhamnopyranosyloxy)spirost-5-ene, DA-54952, (2R,3R,4S,5R,6R)-2-methyl-6-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,14'R,16'R)-5,7',9',13'-tetramethyl-16'-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,.0,.0,icosan]-18'-eneoxy]oxane-3,4,, 813-733-3
Topological Polar Surface Area 177.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 51.0
Isotope Atom Count 0.0
Molecular Complexity 1330.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 22.0
Iupac Name (2S,3R,4R,5R,6R)-2-methyl-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 2.5
Molecular Formula C39H62O12
Prediction Swissadme 0.0
Inchi Key RMIQIULKBBCLIL-KJXSMTROSA-N
Fcsp3 0.9487179487179488
Logs -4.456
Rotatable Bond Count 4.0
Logd 3.241
Compound Name (25S)-1beta-(6-Deoxy-beta-D-galactopyranosyloxy)-3beta-(alpha-L-rhamnopyranosyloxy)spirost-5-ene
Prediction Hob Swissadme 0.0
Exact Mass 722.424
Formal Charge 0.0
Monoisotopic Mass 722.424
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 722.9
Covalent Unit Count 1.0
Total Atom Stereocenter Count 22.0
Total Bond Stereocenter Count 0.0
Esol -5.6393606000000025
Inchi InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18-,19-,20+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+/m0/s1
Smiles C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O)C)C)C)OC1
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Liriope Muscari (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
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