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.

(2S,5S,6R)-2-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-6,10-dimethylundec-9-ene-2,5,6-triol

PubChem CID: 23425822

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

ℹ️ Click here to know more about the properties
Compound Synonyms SCHEMBL12083811
Topological Polar Surface Area 88.4
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 37.0
Isotope Atom Count 0.0
Molecular Complexity 814.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 9.0
Iupac Name (2S,5S,6R)-2-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-6,10-dimethylundec-9-ene-2,5,6-triol
Prediction Hob 0.0
Xlogp 4.9
Molecular Formula C30H53BrO6
Prediction Swissadme 0.0
Inchi Key KZSISDVLCPXFBE-KMJZPMASSA-N
Fcsp3 0.9333333333333332
Logs -4.834
Rotatable Bond Count 9.0
Logd 4.126
Compound Name (2S,5S,6R)-2-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-6,10-dimethylundec-9-ene-2,5,6-triol
Prediction Hob Swissadme 0.0
Exact Mass 588.303
Formal Charge 0.0
Monoisotopic Mass 588.303
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 589.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 9.0
Total Bond Stereocenter Count 0.0
Esol -6.014042400000003
Inchi InChI=1S/C30H53BrO6/c1-20(2)10-9-16-27(5,33)22(32)14-17-28(6,34)23-11-12-24-29(7,36-23)19-15-25(35-24)30(8)18-13-21(31)26(3,4)37-30/h10,21-25,32-34H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,27-,28+,29+,30+/m1/s1
Smiles CC(=CCC[C@](C)([C@H](CC[C@@](C)([C@H]1CC[C@@H]2[C@@](O1)(CC[C@@H](O2)[C@@]3(CC[C@H](C(O3)(C)C)Br)C)C)O)O)O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home