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(3S,5S,8S,9S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,13-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

PubChem CID: 163039078

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Topological Polar Surface Area 275.0
Hydrogen Bond Donor Count 10.0
Heavy Atom Count 64.0
Isotope Atom Count 0.0
Molecular Complexity 1650.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 23.0
Iupac Name (3S,5S,8S,9S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,13-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob 0.0
Xlogp 2.5
Molecular Formula C47H78O17
Prediction Swissadme 0.0
Inchi Key KXLFZYOSEJTPHM-ICYFZLGDSA-N
Fcsp3 0.9361702127659576
Logs -3.731
Rotatable Bond Count 13.0
Logd 2.216
Compound Name (3S,5S,8S,9S,10S,13S,14S,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,13-tetramethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Prediction Hob Swissadme 0.0
Exact Mass 914.524
Formal Charge 0.0
Monoisotopic Mass 914.524
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 915.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 23.0
Total Bond Stereocenter Count 0.0
Esol -6.211868800000005
Inchi InChI=1S/C47H78O17/c1-23(2)9-8-15-46(7,64-41-38(58)35(55)33(53)25(19-48)60-41)29-11-10-28-44(29,5)17-13-30-45(28,6)16-12-27-43(3,4)31(14-18-47(27,30)22-50)62-42-39(36(56)34(54)26(20-49)61-42)63-40-37(57)32(52)24(51)21-59-40/h9,22,24-42,48-49,51-58H,8,10-21H2,1-7H3/t24-,25+,26+,27-,28+,29-,30-,31-,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42-,44-,45-,46-,47+/m0/s1
Smiles CC(=CCC[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[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]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)C=O)C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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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