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(1S,2S,4S,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one

PubChem CID: 11967644

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Compound Synonyms CHEMBL500203
Topological Polar Surface Area 442.0
Hydrogen Bond Donor Count 16.0
Heavy Atom Count 79.0
Isotope Atom Count 0.0
Molecular Complexity 2130.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 34.0
Iupac Name (1S,2S,4S,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one
Prediction Hob 0.0
Xlogp -5.1
Molecular Formula C51H80O28
Prediction Swissadme 0.0
Inchi Key VJVXEDWJFVNCJF-FEIWAIHWSA-N
Fcsp3 0.9411764705882352
Logs -2.386
Rotatable Bond Count 14.0
Logd -0.657
Compound Name (1S,2S,4S,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4R,5R,6R)-5-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-one
Prediction Hob Swissadme 0.0
Exact Mass 1140.48
Formal Charge 0.0
Monoisotopic Mass 1140.48
Hydrogen Bond Acceptor Count 28.0
Molecular Weight 1141.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Esol -2.759372600000007
Inchi InChI=1S/C51H80O28/c1-16-29-24(70-44(16)68)9-20-18-5-4-17-8-23(21(56)10-51(17,3)19(18)6-7-50(20,29)2)71-46-38(66)35(63)40(28(14-55)75-46)76-49-43(42(33(61)27(13-54)74-49)78-45-36(64)30(58)22(57)15-69-45)79-48-39(67)41(32(60)26(12-53)73-48)77-47-37(65)34(62)31(59)25(11-52)72-47/h4,16,18-43,45-49,52-67H,5-15H2,1-3H3/t16-,18+,19-,20-,21+,22+,23+,24-,25+,26+,27+,28+,29-,30-,31+,32+,33+,34-,35+,36+,37+,38+,39+,40-,41-,42-,43+,45-,46+,47-,48-,49-,50-,51-/m0/s1
Smiles C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)OC1=O
Nring 10.0
Defined Bond Stereocenter Count 0.0

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