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

PubChem CID: 162992597

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Topological Polar Surface Area 337.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 73.0
Isotope Atom Count 0.0
Molecular Complexity 1890.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S)-4,5-dihydroxy-2-[[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C52H88O21
Prediction Swissadme 0.0
Inchi Key DMWNOMDRYALDDY-RCWSCXSOSA-N
Fcsp3 0.9615384615384616
Logs -3.445
Rotatable Bond Count 14.0
Logd 3.005
Compound Name (2R,3S,4R,5R,6S)-2-[(2R,3S,4R,5S)-4,5-dihydroxy-2-[[(3S,5R,8S,9S,10R,12S,13S,14R,17R)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1048.58
Formal Charge 0.0
Monoisotopic Mass 1048.58
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1049.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 0.0
Esol -5.673381000000004
Inchi InChI=1S/C52H88O21/c1-23(2)10-9-14-52(8,73-46-42(65)39(62)37(60)29(70-46)22-68-44-40(63)34(57)26(55)20-66-44)24-11-16-51(7)33(24)25(54)18-31-49(5)15-13-32(48(3,4)30(49)12-17-50(31,51)6)71-47-43(35(58)27(56)21-67-47)72-45-41(64)38(61)36(59)28(19-53)69-45/h10,24-47,53-65H,9,11-22H2,1-8H3/t24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40+,41+,42+,43+,44-,45-,46-,47-,49+,50+,51-,52+/m1/s1
Smiles CC(=CCC[C@@](C)([C@@H]1CC[C@@]2([C@H]1[C@H](C[C@@H]3[C@@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@@H]5[C@H]([C@@H]([C@H](CO5)O)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)O)C)C)O)C)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)CO[C@@H]8[C@H]([C@@H]([C@H](CO8)O)O)O)O)O)O)C
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 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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