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(3S,5S)-3-hydroxy-3-[(3S,5S,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one

PubChem CID: 163034976

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Topological Polar Surface Area 284.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 66.0
Isotope Atom Count 0.0
Molecular Complexity 1780.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name (3S,5S)-3-hydroxy-3-[(3S,5S,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
Prediction Hob 0.0
Xlogp 3.1
Molecular Formula C48H78O18
Prediction Swissadme 0.0
Inchi Key QHTWGWYDUIEBIJ-QMBRQUTQSA-N
Fcsp3 0.9375
Logs -3.336
Rotatable Bond Count 10.0
Logd 3.241
Compound Name (3S,5S)-3-hydroxy-3-[(3S,5S,8R,9R,10R,13R,14R,17S)-3-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-(2-methylprop-1-enyl)oxolan-2-one
Prediction Hob Swissadme 0.0
Exact Mass 942.519
Formal Charge 0.0
Monoisotopic Mass 942.519
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 943.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 0.0
Esol -6.999330800000006
Inchi InChI=1S/C48H78O18/c1-21(2)17-23-18-48(59,43(58)61-23)25-11-15-46(7)24(25)9-10-29-45(6)14-13-30(44(4,5)28(45)12-16-47(29,46)8)64-42-39(66-40-36(56)34(54)31(51)22(3)60-40)38(33(53)27(20-50)63-42)65-41-37(57)35(55)32(52)26(19-49)62-41/h17,22-42,49-57,59H,9-16,18-20H2,1-8H3/t22-,23+,24+,25-,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38-,39+,40-,41-,42-,45-,46+,47+,48-/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@]7(C[C@H](OC7=O)C=C(C)C)O)C)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)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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