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

PubChem CID: 44585664

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Compound Synonyms CHEMBL502666
Topological Polar Surface Area 450.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 88.0
Isotope Atom Count 0.0
Molecular Complexity 2510.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp -1.0
Molecular Formula C60H96O28
Prediction Swissadme 0.0
Inchi Key MVOFKYCQJKTMLF-LMCOGREFSA-N
Fcsp3 0.9333333333333332
Logs -2.585
Rotatable Bond Count 15.0
Logd 1.121
Compound Name (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 1264.61
Formal Charge 0.0
Monoisotopic Mass 1264.61
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1265.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -6.033980000000007
Inchi InChI=1S/C60H96O28/c1-23-32(63)35(66)41(72)50(80-23)85-45-27(21-62)82-49(44(75)40(45)71)79-22-28-34(65)37(68)43(74)52(83-28)88-54(78)60-17-15-55(2,3)19-25(60)24-9-10-30-57(6)13-12-31(56(4,5)29(57)11-14-59(30,8)58(24,7)16-18-60)84-53-47(39(70)38(69)46(86-53)48(76)77)87-51-42(73)36(67)33(64)26(20-61)81-51/h9,23,25-47,49-53,61-75H,10-22H2,1-8H3,(H,76,77)/t23-,25-,26+,27+,28+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45+,46-,47+,49+,50-,51-,52-,53+,57-,58+,59+,60-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)C(=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Meryta Denhamii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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