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(2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 52931453

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Compound Synonyms 3-O-(Glcb1-3(Rhaa1-2)Glcb)-(25R)-spirost-5-en-3beta-ol, (25R)-spirost-5-en-3beta-ol 3-O-alpha-L-rhamnopyranosyl-(1-2)-O-[beta-D-glucopyranosyl-(1-3)]-beta-D-glucopyranoside, LMST01080057
Topological Polar Surface Area 256.0
Hydrogen Bond Donor Count 9.0
Heavy Atom Count 63.0
Isotope Atom Count 0.0
Molecular Complexity 1590.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 19.0
Iupac Name (2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 2.1
Molecular Formula C46H76O17
Prediction Swissadme 0.0
Inchi Key BCTFDXRPOLFBDM-GSUQJNDGSA-N
Fcsp3 0.9565217391304348
Logs -3.828
Rotatable Bond Count 11.0
Logd 3.082
Compound Name (2S,3S,5R)-2-[(2R,4S,5R)-2-[[(3S,8S,9S,10R,13S,14S,16S,17R)-16-[(2S,5R)-2,5-dimethyloxan-2-yl]oxy-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 900.508
Formal Charge 0.0
Monoisotopic Mass 900.508
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 901.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -6.011201400000002
Inchi InChI=1S/C46H76O17/c1-7-26-29(63-46(6)15-10-21(2)20-56-46)17-28-25-9-8-23-16-24(11-13-44(23,4)27(25)12-14-45(26,28)5)58-43-40(62-41-37(54)35(52)32(49)22(3)57-41)39(34(51)31(19-48)60-43)61-42-38(55)36(53)33(50)30(18-47)59-42/h8,21-22,24-43,47-55H,7,9-20H2,1-6H3/t21-,22?,24+,25-,26+,27+,28+,29+,30?,31?,32+,33-,34-,35?,36+,37+,38?,39+,40?,41+,42+,43-,44+,45-,46+/m1/s1
Smiles CC[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5C([C@H]([C@@H](C(O5)CO)O)O[C@H]6C([C@H]([C@@H](C(O6)CO)O)O)O)O[C@H]7[C@H](C([C@H](C(O7)C)O)O)O)C)C)O[C@]8(CC[C@H](CO8)C)C
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Asparagus Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dioscorea Althaeoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Dioscorea Collettii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Dioscorea Futschauensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Dioscorea Gracillima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Dioscorea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Dioscorea Septemloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Dioscorea Spongiosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Dioscorea Zingiberensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Gossypium Herbaceum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Kerria Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Polygonatum Zanlanscianense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Smilax China (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Tribulus Terrestris (Plant) Rel Props:Source_db:cmaup_ingredients
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