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(3beta,4beta)-28-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid

PubChem CID: 101944852

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Compound Synonyms 209802-42-6, (3beta,4beta)-28-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid, (3beta,4beta)-28-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid, DTXSID301098423, (3I(2),4I(2))-28-[[2-O-(6-Deoxy-I+/--L-mannopyranosyl)-I(2)-D-glucopyranosyl]oxy]-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-galactopyranosyl-(1a2)-I(2)-D-glucopyranosiduronic acid
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;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Prediction Hob 0.0
Xlogp -0.7
Molecular Formula C60H96O28
Prediction Swissadme 0.0
Inchi Key BHKRIROTIBILJW-WHOWREOASA-N
Fcsp3 0.9333333333333332
Logs -2.829
Rotatable Bond Count 15.0
Logd 0.761
Compound Name (3beta,4beta)-28-((2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-23-hydroxy-28-oxoolean-12-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic 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 34.0
Total Bond Stereocenter Count 0.0
Esol -6.273380000000003
Inchi InChI=1S/C60H96O28/c1-23-32(64)36(68)42(74)49(79-23)85-45-38(70)34(66)27(20-61)81-51(45)87-47-41(73)40(72)44(48(76)77)84-53(47)83-31-12-13-56(5)29(57(31,6)22-63)11-14-59(8)30(56)10-9-25-26-19-55(3,4)15-17-60(26,18-16-58(25,59)7)54(78)88-52-46(39(71)35(67)28(21-62)82-52)86-50-43(75)37(69)33(65)24(2)80-50/h9,23-24,26-47,49-53,61-75H,10-22H2,1-8H3,(H,76,77)/t23-,24-,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+,56-,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]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Codiaeum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Croton Cajucara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Garcinia Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Madhuca Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Pilocarpus Goudotianus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Pinus Elliottii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rhizophora Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Samanea Saman (Plant) Rel Props:Source_db:cmaup_ingredients
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