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(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,4E)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-4,6-dien-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]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

PubChem CID: 102052092

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Topological Polar Surface Area 337.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 1950.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,4E)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-4,6-dien-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]-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 1.7
Molecular Formula C53H88O21
Prediction Swissadme 0.0
Inchi Key PJRCLMIKGDSWAN-GYQVRRJGSA-N
Fcsp3 0.9245283018867924
Logs -2.743
Rotatable Bond Count 15.0
Logd 1.984
Compound Name (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S,4E)-2-hydroxy-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhepta-4,6-dien-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]-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 1060.58
Formal Charge 0.0
Monoisotopic Mass 1060.58
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1061.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 1.0
Esol -6.5260492000000045
Inchi InChI=1S/C53H88O21/c1-24(2)10-9-16-53(66,23-68-46-41(64)39(62)36(59)29(20-54)70-46)27-13-18-51(7)26(27)11-12-32-50(6)17-15-33(49(4,5)31(50)14-19-52(32,51)8)72-48-44(74-47-42(65)38(61)34(57)25(3)69-47)43(37(60)30(21-55)71-48)73-45-40(63)35(58)28(56)22-67-45/h9-10,25-48,54-66H,1,11-23H2,2-8H3/b10-9+/t25-,26+,27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40+,41+,42+,43-,44+,45-,46+,47-,48-,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)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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
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