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(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol

PubChem CID: 21574777

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Compound Synonyms CHEMBL3392003
Topological Polar Surface Area 121.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 702.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 13.0
Iupac Name (3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
Prediction Hob 0.0
Xlogp 3.2
Molecular Formula C27H48O6
Prediction Swissadme 0.0
Inchi Key CLNZRUHMYVMUAU-CRKBTTAASA-N
Fcsp3 1.0
Logs -2.908
Rotatable Bond Count 6.0
Logd 3.592
Compound Name (3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15,16-pentol
Prediction Hob Swissadme 0.0
Exact Mass 468.345
Formal Charge 0.0
Monoisotopic Mass 468.345
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 468.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 13.0
Total Bond Stereocenter Count 0.0
Esol -4.390985000000002
Inchi InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-23(31)24(32)22-18-12-20(30)27(33)13-17(29)8-11-26(27,4)19(18)9-10-25(21,22)3/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23+,24+,25+,26+,27-/m0/s1
Smiles C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O)CO
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Lippia Adoensis (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Lippia Brachypoda (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Lippia Carviodora (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Lippia Citriodora (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Lippia Dulcis (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Lippia Javanica (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Lippia Mexicana (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Lippia Nodiflora (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Lippia Sidoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Zieria Chevalieri (Plant) Rel Props:Reference:
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