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(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-16-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 162890499

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Topological Polar Surface Area 335.0
Hydrogen Bond Donor Count 12.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 2030.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-16-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C52H84O22
Prediction Swissadme 0.0
Inchi Key INCDBMYQGSJPIF-HQDFJXRJSA-N
Fcsp3 0.9615384615384616
Logs -3.154
Rotatable Bond Count 12.0
Logd 1.661
Compound Name (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,17R,20R)-2,6,6,10,16-pentamethyl-17-(2-methylprop-1-enyl)-16-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1060.55
Formal Charge 0.0
Monoisotopic Mass 1060.55
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1061.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -5.904776400000005
Inchi InChI=1S/C52H84O22/c1-22(2)14-23-18-66-52-20-51(21-67-52)24(42(52)50(23,7)74-43-37(62)32(57)25(56)19-65-43)8-9-30-48(5)12-11-31(47(3,4)29(48)10-13-49(30,51)6)71-46-41(73-44-38(63)34(59)27(16-54)69-44)40(35(60)28(17-55)70-46)72-45-39(64)36(61)33(58)26(15-53)68-45/h14,23-46,53-64H,8-13,15-21H2,1-7H3/t23-,24-,25+,26-,27+,28-,29+,30-,31+,32+,33-,34+,35-,36+,37-,38-,39-,40+,41-,42+,43+,44+,45+,46+,48+,49-,50+,51+,52-/m1/s1
Smiles CC(=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@@H]([C@H]3[C@@]1(C)O[C@H]5[C@@H]([C@H]([C@H](CO5)O)O)O)CC[C@H]6[C@]4(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)C)C)C
Nring 10.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Elliptica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Catananche Caerulea (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Cirsium Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Corydalis Calliantha (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Phebalium Whitei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Rosa Agrestis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Rumex Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Salvia Urolepis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Samadera Indica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Strychnos Ligustrina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Veronica Kellereri (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Vitis Betulifolia (Plant) Rel Props:Source_db:cmaup_ingredients
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