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)-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

PubChem CID: 162925487

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 230.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 50.0
Isotope Atom Count 0.0
Molecular Complexity 1460.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name (2S)-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Prediction Hob 0.0
Xlogp 1.0
Molecular Formula C36H52N4O10
Prediction Swissadme 0.0
Inchi Key ZHIFTHYTXVBJCZ-WJIAAULTSA-N
Fcsp3 0.7222222222222222
Logs -2.385
Rotatable Bond Count 14.0
Logd 0.834
Compound Name (2S)-2-[[4-[[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-16-acetyloxy-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 700.368
Formal Charge 0.0
Monoisotopic Mass 700.368
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 700.8
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Esol -3.2335460000000014
Inchi InChI=1S/C36H52N4O10/c1-20(41)49-27-18-36(47)25-8-7-22-17-23(50-30(44)11-9-28(42)40-26(32(45)46)5-4-16-39-33(37)38)12-14-34(22,2)24(25)13-15-35(36,3)31(27)21-6-10-29(43)48-19-21/h6,10,19,22-27,31,47H,4-5,7-9,11-18H2,1-3H3,(H,40,42)(H,45,46)(H4,37,38,39)/t22-,23+,24+,25-,26+,27-,31+,34+,35-,36+/m1/s1
Smiles CC(=O)O[C@@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)OC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home