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,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

PubChem CID: 163011667

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 34.0
Isotope Atom Count 0.0
Molecular Complexity 782.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name [(3R,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Prediction Hob 0.0
Xlogp 10.2
Molecular Formula C32H54O2
Prediction Swissadme 0.0
Inchi Key YFBMUIMQJYESPZ-PSGSVJHXSA-N
Fcsp3 0.90625
Logs -7.349
Rotatable Bond Count 8.0
Logd 6.613
Compound Name [(3R,5S,8S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 470.412
Formal Charge 0.0
Monoisotopic Mass 470.412
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 470.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -8.656848400000001
Inchi InChI=1S/C32H54O2/c1-9-24(21(2)3)11-10-22(4)27-15-18-32(8)29-13-12-25-20-26(34-23(5)33)14-17-30(25,6)28(29)16-19-31(27,32)7/h16,21-22,24-27,29H,9-15,17-20H2,1-8H3/t22-,24-,25+,26-,27-,29-,30+,31-,32+/m1/s1
Smiles CC[C@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)C)C)C(C)C
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home