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(2S,3S,4R,5S,6R)-2-[[(2R,3S,5S,8S,9S,10R,12S,13R,14S,17R)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,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]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 163080542

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Topological Polar Surface Area 298.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1670.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (2S,3S,4R,5S,6R)-2-[[(2R,3S,5S,8S,9S,10R,12S,13R,14S,17R)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,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]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 1.0
Molecular Formula C47H80O18
Prediction Swissadme 0.0
Inchi Key GELOPBLVWSJPGZ-PVSLXOKLSA-N
Fcsp3 0.9574468085106383
Logs -3.458
Rotatable Bond Count 12.0
Logd 2.735
Compound Name (2S,3S,4R,5S,6R)-2-[[(2R,3S,5S,8S,9S,10R,12S,13R,14S,17R)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,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]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 932.534
Formal Charge 0.0
Monoisotopic Mass 932.534
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 933.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -5.438261800000006
Inchi InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-42-38(59)35(56)33(54)27(63-42)20-61-40-36(57)31(52)25(51)19-60-40)22-11-14-46(7)30(22)23(49)16-29-44(5)17-24(50)39(43(3,4)28(44)12-15-45(29,46)6)64-41-37(58)34(55)32(53)26(18-48)62-41/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,44+,45+,46+,47+/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(C[C@H]([C@H](C4(C)C)O[C@@H]5[C@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)O)C)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO[C@H]7[C@H]([C@@H]([C@H](CO7)O)O)O)O)O)O)C
Nring 7.0
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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