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2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-2-yl]prop-2-enoic acid

PubChem CID: 102317032

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Topological Polar Surface Area 411.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 79.0
Isotope Atom Count 0.0
Molecular Complexity 2180.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name 2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-2-yl]prop-2-enoic acid
Nih Violation True
Prediction Hob 0.0
Xlogp -0.7
Is Pains False
Molecular Formula C54H86O25
Prediction Swissadme 0.0
Inchi Key QCSJRNNSTFHPAZ-SNDIJUFTSA-N
Fcsp3 0.8888888888888888
Rotatable Bond Count 18.0
Compound Name 2-[(1R,2R,4aR,4bS,6aS,10aS,12aR)-6a-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-1-(3-hydroxypropyl)-1,4a,4b,9,9-pentamethyl-3,4,5,6,7,8,10,10a,12,12a-decahydro-2H-chrysen-2-yl]prop-2-enoic acid
Prediction Hob Swissadme 0.0
Exact Mass 1134.55
Formal Charge 0.0
Brenk Violation True
Monoisotopic Mass 1134.55
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1135.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -5.2369934000000065
Inchi InChI=1S/C54H86O25/c1-23(44(69)70)24-10-12-53(6)31(51(24,4)11-7-17-55)9-8-25-26-18-50(2,3)13-15-54(26,16-14-52(25,53)5)49(71)79-47-41(68)42(77-45-39(66)36(63)32(59)27(19-56)73-45)35(62)30(76-47)22-72-48-43(38(65)34(61)29(21-58)75-48)78-46-40(67)37(64)33(60)28(20-57)74-46/h8,24,26-43,45-48,55-68H,1,7,9-22H2,2-6H3,(H,69,70)/t24-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36-,37-,38-,39+,40+,41+,42-,43+,45-,46-,47-,48+,51-,52+,53+,54-/m0/s1
Smiles C[C@@]12CC[C@H]([C@]([C@H]1CC=C3[C@]2(CC[C@@]4([C@H]3CC(CC4)(C)C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)(C)CCCO)C(=C)C(=O)O
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Vaccaria Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients
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