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(2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

PubChem CID: 5315171

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Prediction Swissadme 0.0
Topological Polar Surface Area 421.0
Hydrogen Bond Donor Count 15.0
Inchi Key BSTIFOMKFZNLER-XLNDVSOUSA-N
Fcsp3 0.8983050847457628
Rotatable Bond Count 15.0
Heavy Atom Count 85.0
Compound Name (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1218.6
Formal Charge 0.0
Monoisotopic Mass 1218.6
Isotope Atom Count 0.0
Molecular Complexity 2460.0
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1219.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 14.0
Iupac Name (2S,4S)-6-[[(4aR,6bS,8R,9R,14aR)-8,9-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Total Atom Stereocenter Count 31.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -6.90152500000001
Inchi InChI=1S/C59H94O26/c1-11-23(2)49(76)85-47-46(73)59(22-62)26(18-54(47,4)5)25-12-13-30-56(8)16-15-32(55(6,7)29(56)14-17-57(30,9)58(25,10)19-31(59)63)80-53-45(84-51-39(70)37(68)34(65)27(20-60)78-51)43(40(71)44(83-53)48(74)75)82-52-41(72)42(35(66)28(21-61)79-52)81-50-38(69)36(67)33(64)24(3)77-50/h11-12,24,26-47,50-53,60-73H,13-22H2,1-10H3,(H,74,75)/b23-11+/t24?,26?,27?,28-,29+,30-,31-,32?,33+,34-,35+,36?,37?,38?,39-,40?,41?,42+,43+,44+,45?,46+,47?,50?,51+,52?,53?,56?,57?,58-,59?/m1/s1
Smiles C/C=C(\C)/C(=O)OC1[C@@H](C2([C@@H](C[C@@]3(C(=CC[C@H]4C3(CC[C@@H]5C4(CCC(C5(C)C)OC6C([C@H](C([C@H](O6)C(=O)O)O)OC7C([C@H]([C@H]([C@H](O7)CO)O)OC8C(C([C@H](C(O8)C)O)O)O)O)O[C@H]9[C@@H](C([C@@H](C(O9)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)O
Xlogp 0.8
Defined Bond Stereocenter Count 1.0
Molecular Formula C59H94O26

  • 1. Outgoing r'ship FOUND_IN to/from Berneuxia Thibetica (Plant) Rel Props:Source_db:cmaup_ingredients
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