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[(E,6R)-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

PubChem CID: 162962174

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Prediction Swissadme 0.0
Topological Polar Surface Area 394.0
Hydrogen Bond Donor Count 12.0
Inchi Key IFGSTKBYVZGKSH-NENJNSOXSA-N
Fcsp3 0.8148148148148148
Rotatable Bond Count 15.0
Heavy Atom Count 79.0
Compound Name [(E,6R)-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 1128.5
Formal Charge 0.0
Monoisotopic Mass 1128.5
Isotope Atom Count 0.0
Molecular Complexity 2430.0
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1129.2
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 27.0
Iupac Name [(E,6R)-6-[(7S,8S,9S,10R,13R,14S,16R,17R)-7,16-dihydroxy-2-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxolan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 1.0
Prediction Hob 0.0
Esol -4.105995800000006
Inchi InChI=1S/C54H80O25/c1-20-32(61)36(65)38(67)45(72-20)77-40-35(64)29(76-48-41(34(63)28(18-55)75-48)78-46-39(68)37(66)33(62)21(2)73-46)19-71-47(40)74-27-15-24-23(50(6,7)44(27)69)14-25(57)42-51(8)16-26(58)43(52(51,9)17-31(60)53(24,42)10)54(11,70)30(59)12-13-49(4,5)79-22(3)56/h12-15,20-21,24-26,28-29,32-43,45-48,55,57-58,61-68,70H,16-19H2,1-11H3/b13-12+/t20-,21-,24-,25+,26-,28+,29+,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42+,43+,45+,46+,47+,48+,51+,52-,53-,54+/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC3=C[C@@H]4C(=C[C@@H]([C@@H]5[C@]4(C(=O)C[C@]6([C@]5(C[C@H]([C@@H]6[C@](C)(C(=O)/C=C/C(C)(C)OC(=O)C)O)O)C)C)C)O)C(C3=O)(C)C)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C)O)O)O)O)O)O)O
Xlogp -2.8
Defined Bond Stereocenter Count 1.0
Molecular Formula C54H80O25

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Catananche Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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