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3-[[(2S,3S,4R,5R,6S)-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8R,9R,10S,12R,13R,14S,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

PubChem CID: 162991317

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Topological Polar Surface Area 400.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 82.0
Isotope Atom Count 0.0
Molecular Complexity 2220.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name 3-[[(2S,3S,4R,5R,6S)-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8R,9R,10S,12R,13R,14S,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob 0.0
Xlogp 0.5
Molecular Formula C57H94O25
Prediction Swissadme 0.0
Inchi Key DBGMBTZQBJWAQO-WXBGDUKRSA-N
Fcsp3 0.9298245614035088
Logs -3.063
Rotatable Bond Count 19.0
Logd 1.866
Compound Name 3-[[(2S,3S,4R,5R,6S)-6-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(3R,5R,8R,9R,10S,12R,13R,14S,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-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-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1178.61
Formal Charge 0.0
Monoisotopic Mass 1178.61
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1179.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -6.206694800000005
Inchi InChI=1S/C57H94O25/c1-24(2)11-10-15-57(9,82-51-47(73)43(69)40(66)30(79-51)23-75-49-45(71)41(67)37(63)25(3)76-49)26-12-17-56(8)36(26)27(59)19-32-54(6)16-14-33(53(4,5)31(54)13-18-55(32,56)7)80-52-48(44(70)38(64)28(21-58)77-52)81-50-46(72)42(68)39(65)29(78-50)22-74-35(62)20-34(60)61/h11,25-33,36-52,58-59,63-73H,10,12-23H2,1-9H3,(H,60,61)/t25-,26+,27-,28-,29+,30-,31+,32-,33-,36+,37-,38-,39-,40-,41+,42-,43+,44+,45+,46-,47+,48+,49+,50+,51+,52+,54-,55-,56+,57+/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@@H]([C@@H](O2)O[C@@](C)(CCC=C(C)C)[C@H]3CC[C@]4([C@@H]3[C@@H](C[C@H]5[C@]4(CC[C@@H]6[C@]5(CC[C@H](C6(C)C)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@@H](O8)COC(=O)CC(=O)O)O)O)O)C)C)O)C)O)O)O)O)O)O
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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