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3-[(1S,2S,4aR,4bS,6aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid

PubChem CID: 16215417

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Compound Synonyms CHEMBL376338
Topological Polar Surface Area 37.3
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 849.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 6.0
Iupac Name 3-[(1S,2S,4aR,4bS,6aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
Prediction Hob 1.0
Xlogp 8.9
Molecular Formula C30H48O2
Prediction Swissadme 0.0
Inchi Key UPKROLOLJKAWPU-NFNMRRJISA-N
Fcsp3 0.8333333333333334
Logs -6.256
Rotatable Bond Count 4.0
Logd 4.813
Compound Name 3-[(1S,2S,4aR,4bS,6aR,12aR)-1,4a,4b,6a,9,9-hexamethyl-2-prop-1-en-2-yl-3,4,5,6,7,8,10,11,12,12a-decahydro-2H-chrysen-1-yl]propanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 440.365
Formal Charge 0.0
Monoisotopic Mass 440.365
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 440.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 6.0
Total Bond Stereocenter Count 0.0
Esol -7.928014400000001
Inchi InChI=1S/C30H48O2/c1-20(2)21-11-14-30(8)24(28(21,6)13-12-25(31)32)10-9-22-23-19-26(3,4)15-16-27(23,5)17-18-29(22,30)7/h21,24H,1,9-19H2,2-8H3,(H,31,32)/t21-,24+,27+,28-,29+,30+/m0/s1
Smiles CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CCC3=C4CC(CC[C@@]4(CC[C@]32C)C)(C)C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Betula Alnoides (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Betula Bhojpattra (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Betula Davurica (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Betula Ermanii (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Betula Exilis (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Betula Mandshurica (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Betula Maximowicziana (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Betula Papyrifera (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Betula Platyphylla (Plant) Rel Props:Source_db:npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Betula Pubescens (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Betula Utilis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Euphrasia Platyphylla (Plant) Rel Props:Reference:
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