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.

[(3R,4R,5aS,5bR,7aR,8S,11aS,11bR,13R,13aS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxypentanoate

PubChem CID: 162964499

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 93.1
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 38.0
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name [(3R,4R,5aS,5bR,7aR,8S,11aS,11bR,13R,13aS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxypentanoate
Prediction Hob 0.0
Xlogp 6.4
Molecular Formula C32H50O6
Prediction Swissadme 0.0
Inchi Key ASNLHWDCHRXQBN-CNSOOIJJSA-N
Fcsp3 0.875
Logs -4.772
Rotatable Bond Count 6.0
Logd 4.213
Compound Name [(3R,4R,5aS,5bR,7aR,8S,11aS,11bR,13R,13aS)-8-ethyl-4-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxypentanoate
Prediction Hob Swissadme 0.0
Exact Mass 530.361
Formal Charge 0.0
Monoisotopic Mass 530.361
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 530.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -6.779225200000003
Inchi InChI=1S/C32H50O6/c1-8-19(33)15-25(35)38-24-17-22-30(5)13-10-12-29(4,9-2)21(30)11-14-31(22,6)23-16-20(34)26-18(3)37-28(36)27(26)32(23,24)7/h18-24,33-34H,8-17H2,1-7H3/t18-,19+,20-,21-,22-,23+,24-,29+,30+,31-,32-/m1/s1
Smiles CC[C@@H](CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCC[C@]([C@H]3CC[C@]2([C@H]4[C@]1(C5=C([C@H](OC5=O)C)[C@@H](C4)O)C)C)(C)CC)C)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Monachosorum Henryi (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home