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(1R,2R,5R,7S,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-ol

PubChem CID: 101600095

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Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 20.2
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13
Np Classifier Class Bauerane triterpenoids
Deep Smiles C[C@@H]CC[C@][C@@H][C@H]6C))[C@]CC[C@H][C@@][C@]6C7)CC%10)))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C
Heavy Atom Count 31.0
Classyfire Class Prenol lipids
Scaffold Graph Node Level C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13
Classyfire Subclass Triterpenoids
Isotope Atom Count 0.0
Molecular Complexity 785.0
Database Name imppat_phytochem;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (1R,2R,5R,7S,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-ol
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 9.6
Gsk 4 400 Rule False
Molecular Formula C30H50O
Scaffold Graph Node Bond Level C1CCC2C(C1)CCC1C2CCC23CC12CCC1CCCCC13
Inchi Key ULWYRERWMYGJNF-ULPBYVOSSA-N
Silicos It Class Poorly soluble
Rotatable Bond Count 0.0
Synonyms phyllantheol, phyllanthol
Esol Class Poorly soluble
Functional Groups CO
Compound Name (1R,2R,5R,7S,10R,11R,14R,15R,16S,17R,20R)-2,6,6,10,16,17,20-heptamethylhexacyclo[12.8.1.01,14.02,11.05,10.015,20]tricosan-7-ol
Exact Mass 426.386
Formal Charge 0.0
Monoisotopic Mass 426.386
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 426.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Inchi InChI=1S/C30H50O/c1-19-8-12-26(5)16-17-30-18-29(30,24(26)20(19)2)15-10-22-27(6)13-11-23(31)25(3,4)21(27)9-14-28(22,30)7/h19-24,31H,8-18H2,1-7H3/t19-,20+,21+,22-,23+,24-,26-,27+,28-,29-,30-/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@]34C[C@@]3([C@@H]2[C@H]1C)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O)C)C)C
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Triterpenoids

  • 1. Outgoing r'ship FOUND_IN to/from Phyllanthus Acidus (Plant) Rel Props:Reference:ISBN:9788190115162
  • 2. Outgoing r'ship FOUND_IN to/from Phyllanthus Amarus (Plant) Rel Props:Reference:ISBN:9788171360536
  • 3. Outgoing r'ship FOUND_IN to/from Phyllanthus Distichus (Plant) Rel Props:Reference:ISBN:9780387706375
  • 4. Outgoing r'ship FOUND_IN to/from Phyllanthus Fraternus (Plant) Rel Props:Reference:ISBN:9788172360818
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