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,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-2-hydroxy-6-methoxy-6-methyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 162873551

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

ℹ️ Click here to know more about the properties
Topological Polar Surface Area 326.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 1910.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-2-hydroxy-6-methoxy-6-methyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.6
Molecular Formula C53H90O21
Prediction Swissadme 0.0
Inchi Key WZSGJIDFWINBDL-DAANLCSLSA-N
Fcsp3 0.9622641509433962
Logs -3.084
Rotatable Bond Count 15.0
Logd 2.479
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(E,2S)-2-hydroxy-6-methoxy-6-methyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyhept-4-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1062.6
Formal Charge 0.0
Monoisotopic Mass 1062.6
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1063.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 1.0
Esol -5.845548400000005
Inchi InChI=1S/C53H90O21/c1-25-34(57)38(61)41(64)46(70-25)74-43-42(73-45-40(63)36(59)29(56)23-68-45)37(60)30(21-54)71-47(43)72-33-15-18-50(6)31(49(33,4)5)14-20-52(8)32(50)12-11-26-27(13-19-51(26,52)7)53(65,17-10-16-48(2,3)66-9)24-69-44-39(62)35(58)28(55)22-67-44/h10,16,25-47,54-65H,11-15,17-24H2,1-9H3/b16-10+/t25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43+,44-,45-,46-,47-,50-,51+,52+,53+/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](CC[C@]6([C@@]5(CC[C@H]4C3(C)C)C)C)[C@@](C/C=C/C(C)(C)OC)(CO[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)C)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 1.0

  • 1. Outgoing r'ship FOUND_IN to/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients
Back to Browse   Back to Home