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[(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate

PubChem CID: 11137002

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Compound Synonyms CHEMBL500378
Prediction Swissadme 0.0
Topological Polar Surface Area 439.0
Hydrogen Bond Donor Count 15.0
Inchi Key XGJQNJZEKDVFDV-NAUMBBPWSA-N
Fcsp3 0.9298245614035088
Rotatable Bond Count 20.0
Heavy Atom Count 85.0
Compound Name [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
Prediction Hob Swissadme 0.0
Exact Mass 1224.58
Formal Charge 0.0
Monoisotopic Mass 1224.58
Isotope Atom Count 0.0
Molecular Complexity 2270.0
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1225.3
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 34.0
Iupac Name [(3S,8S,9S,10R,13S,14S,16S,17R)-17-acetyl-3-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] (4S)-4-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoate
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -4.157777000000008
Inchi InChI=1S/C57H92O28/c1-21(20-75-51-44(71)41(68)37(64)31(17-58)80-51)7-10-34(62)79-30-16-29-27-9-8-25-15-26(11-13-56(25,5)28(27)12-14-57(29,6)35(30)22(2)61)78-55-50(85-52-45(72)40(67)36(63)23(3)76-52)49(39(66)33(19-60)82-55)84-53-47(74)43(70)48(24(4)77-53)83-54-46(73)42(69)38(65)32(18-59)81-54/h8,21,23-24,26-33,35-55,58-60,63-74H,7,9-20H2,1-6H3/t21-,23-,24-,26-,27+,28-,29-,30-,31+,32+,33+,35-,36-,37+,38+,39+,40+,41-,42-,43-,44+,45+,46+,47+,48-,49-,50+,51+,52-,53-,54-,55+,56-,57-/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@]6([C@H]([C@@H]5CC=C4C3)C[C@@H]([C@@H]6C(=O)C)OC(=O)CC[C@H](C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O
Xlogp -3.1
Defined Bond Stereocenter Count 0.0
Molecular Formula C57H92O28

  • 1. Outgoing r'ship FOUND_IN to/from Anthriscus Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Cephalotaxus Oliveri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Lemmaphyllum Microphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Papaver Orientale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Pelargonium Zonale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients
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