This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid

PubChem CID: 44235899

Connections displayed (default: 10).
Loading graph...

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 83.8
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 949.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name 2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid
Prediction Hob 0.0
Xlogp 6.8
Molecular Formula C31H50O5
Prediction Swissadme 0.0
Inchi Key QJNRMJMAICGBMV-KXYGFUHTSA-N
Fcsp3 0.8709677419354839
Logs -5.029
Rotatable Bond Count 6.0
Logd 4.514
Compound Name 2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-(hydroxymethyl)-2-(1-methoxy-2-methyl-1-oxopropan-2-yl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-1-yl]acetic acid
Prediction Hob Swissadme 0.0
Exact Mass 502.366
Formal Charge 0.0
Monoisotopic Mass 502.366
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 502.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 0.0
Esol -6.819763200000002
Inchi InChI=1S/C31H50O5/c1-26(2)13-15-31(19-32)16-14-29(6)20(21(31)17-26)9-10-23-28(5,18-24(33)34)22(11-12-30(23,29)7)27(3,4)25(35)36-8/h9,21-23,32H,10-19H2,1-8H3,(H,33,34)/t21-,22-,23+,28-,29+,30+,31+/m0/s1
Smiles C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2(CC[C@@]4([C@H]3CC(CC4)(C)C)CO)C)(C)CC(=O)O)C(C)(C)C(=O)OC
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Achyranthes Aspera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Betula Davurica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Drimia Fugax (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Garcinia Conrauana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Microtropis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Morus Macroura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Neopringlea Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Phebalium Bilobum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Raphanus Raphanistrum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Rhizophora Mangle (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Schisandra Sphaerandra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Sesbania Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home