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[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

PubChem CID: 44566570

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Compound Synonyms CHEMBL507309
Topological Polar Surface Area 651.0
Hydrogen Bond Donor Count 21.0
Heavy Atom Count 130.0
Isotope Atom Count 0.0
Molecular Complexity 3960.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 44.0
Iupac Name [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob 0.0
Xlogp -3.8
Molecular Formula C87H137NO42
Prediction Swissadme 0.0
Inchi Key CZFYHNRRWXRYCB-XELWLQIFSA-N
Fcsp3 0.8850574712643678
Logs -2.184
Rotatable Bond Count 31.0
Logd 0.634
Compound Name [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 1867.86
Formal Charge 0.0
Monoisotopic Mass 1867.86
Hydrogen Bond Acceptor Count 42.0
Molecular Weight 1869.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 44.0
Total Bond Stereocenter Count 1.0
Esol -6.940811599999998
Inchi InChI=1S/C87H137NO42/c1-13-82(9,111)20-14-15-36(2)70(109)124-63-42(94)30-116-74(61(63)106)128-67-55(100)46(32-113-38(4)92)121-77(68(67)129-75-62(107)65(44(96)31-117-75)126-78-69(108)86(112,34-90)35-119-78)130-79(110)87-24-23-80(5,6)25-40(87)39-16-17-49-83(10)21-19-51(81(7,8)48(83)18-22-84(49,11)85(39,12)26-50(87)97)123-71-52(88-37(3)91)56(101)66(127-76-59(104)57(102)54(99)45(27-89)120-76)47(122-71)33-118-72-60(105)64(43(95)29-114-72)125-73-58(103)53(98)41(93)28-115-73/h13,15-16,40-69,71-78,89-90,93-108,111-112H,1,14,17-35H2,2-12H3,(H,88,91)/b36-15+/t40-,41+,42+,43-,44+,45+,46+,47+,48-,49+,50+,51-,52+,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63-,64-,65-,66+,67-,68+,69-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83-,84+,85+,86+,87+/m0/s1
Smiles C/C(=C\CC[C@](C)(C=C)O)/C(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@@H]8[C@]9(CC[C@@H](C([C@@H]9CC[C@]8([C@@]7(C[C@H]6O)C)C)(C)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)C)(C)C)COC(=O)C)O)O
Nring 13.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Aloe Africana (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Antiaris Africana (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Canavalia Africana (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Entada Africana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Entada Gigas (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Entada Phaseoloides (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Entada Polystachya (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Entada Pursaetha (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Entada Rheedei (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Entada Rheedii (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Entada Scandens (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Galenia Africana (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Kigelia Africana (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Kiggelaria Africana (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Mammea Africana (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Myrsine Africana (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Prosopis Africana (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Prunus Africana (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Quassia Africana (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Uncaria Africana (Plant) Rel Props:Reference:
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