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(3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-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-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

PubChem CID: 162965027

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Topological Polar Surface Area 374.0
Hydrogen Bond Donor Count 14.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 2030.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 28.0
Iupac Name (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-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-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
Prediction Hob 0.0
Xlogp -1.6
Molecular Formula C53H88O23
Prediction Swissadme 0.0
Inchi Key UGCOEFDGNBCGAH-VDCKUFDZSA-N
Fcsp3 0.9433962264150944
Logs -2.83
Rotatable Bond Count 15.0
Logd 1.113
Compound Name (3S,5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2,6-dihydroxy-6-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]-3-[(2S,3R,4S,5S)-5-hydroxy-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-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
Prediction Hob Swissadme 0.0
Exact Mass 1092.57
Formal Charge 0.0
Monoisotopic Mass 1092.57
Hydrogen Bond Acceptor Count 23.0
Molecular Weight 1093.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 28.0
Total Bond Stereocenter Count 1.0
Esol -4.632836800000006
Inchi InChI=1S/C53H88O23/c1-23-33(58)36(61)40(65)45(71-23)76-43-42(75-46-41(66)38(63)35(60)28(20-55)73-46)26(57)21-69-47(43)74-31-12-15-50(6)29(49(31,4)5)11-17-51(7)30(50)18-25(56)32-24(10-16-52(32,51)8)53(68,14-9-13-48(2,3)67)22-70-44-39(64)37(62)34(59)27(19-54)72-44/h9,13,23-24,26-47,54-55,57-68H,10-12,14-22H2,1-8H3/t23-,24-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44+,45-,46-,47-,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](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC(=O)[C@H]6[C@]5(CC[C@@H]6[C@@](CC=CC(C)(C)O)(CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)C)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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