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[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-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-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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,5S)-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: 44566577

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Compound Synonyms CHEMBL508662
Topological Polar Surface Area 625.0
Hydrogen Bond Donor Count 21.0
Heavy Atom Count 118.0
Isotope Atom Count 0.0
Molecular Complexity 3480.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 43.0
Iupac Name [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-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-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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,5S)-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 -6.0
Molecular Formula C77H123NO40
Prediction Swissadme 0.0
Inchi Key TYZQUEGBQIPUMH-KHMKIEBUSA-N
Fcsp3 0.935064935064935
Logs -2.199
Rotatable Bond Count 24.0
Logd 0.407
Compound Name [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-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-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-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,5S)-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 1701.76
Formal Charge 0.0
Monoisotopic Mass 1701.76
Hydrogen Bond Acceptor Count 40.0
Molecular Weight 1702.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 43.0
Total Bond Stereocenter Count 0.0
Esol -5.2538475999999985
Inchi InChI=1S/C77H123NO40/c1-29(81)78-44-49(92)58(115-67-53(96)50(93)47(90)37(20-79)109-67)39(26-107-63-54(97)56(35(85)23-103-63)113-64-51(94)45(88)33(83)21-104-64)111-62(44)112-43-13-14-73(7)40(72(43,5)6)12-15-74(8)41(73)11-10-31-32-18-71(3,4)16-17-77(32,42(87)19-75(31,74)9)70(100)118-68-60(117-66-55(98)57(36(86)24-106-66)114-69-61(99)76(101,27-80)28-108-69)59(48(91)38(110-68)25-102-30(2)82)116-65-52(95)46(89)34(84)22-105-65/h10,32-69,79-80,83-99,101H,11-28H2,1-9H3,(H,78,81)/t32-,33-,34+,35-,36+,37+,38+,39+,40-,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-,73-,74+,75+,76+,77+/m0/s1
Smiles CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(C[C@H]([C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O)O)C)C)C)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
Nring 13.0
Defined Bond Stereocenter Count 0.0

  • 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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