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(1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

PubChem CID: 21582889

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Compound Synonyms CHEMBL3601067
Topological Polar Surface Area 109.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 1090.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Prediction Hob 0.0
Xlogp 7.8
Molecular Formula C30H48O6S
Prediction Swissadme 0.0
Inchi Key YFXBKUYUDSKMET-ULZDWRHHSA-N
Fcsp3 0.9
Logs -2.49
Rotatable Bond Count 4.0
Logd 5.114
Compound Name (1R,3aS,5aR,5bR,7aR,9R,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Prediction Hob Swissadme 0.0
Exact Mass 536.317
Formal Charge 0.0
Monoisotopic Mass 536.317
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 536.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -7.830605000000003
Inchi InChI=1S/C30H48O6S/c1-18(2)19-10-15-30(25(31)32)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(36-37(33,34)35)26(3,4)21(27)11-14-29(22,28)7/h19-24H,1,8-17H2,2-7H3,(H,31,32)(H,33,34,35)/t19-,20+,21-,22+,23+,24+,27-,28+,29+,30-/m0/s1
Smiles CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OS(=O)(=O)O)C)C(=O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Carex Kobomugi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Diospyros Dendo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Diphylleia Grayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Hydnocarpus Wightiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Ilex Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Myristica Dactyloides (Plant) Rel Props:Source_db:npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Narcissus Tazetta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Primula Veris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Schefflera Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Wedelia Biflora (Plant) Rel Props:Source_db:npass_chem_all
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