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(2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,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-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

PubChem CID: 10329129

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Prediction Swissadme 0.0
Topological Polar Surface Area 534.0
Hydrogen Bond Donor Count 20.0
Inchi Key ATZVGNJNKVFAOS-XEGYINFRSA-N
Fcsp3 0.9682539682539684
Rotatable Bond Count 22.0
Heavy Atom Count 97.0
Compound Name (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,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-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 1404.64
Formal Charge 0.0
Monoisotopic Mass 1404.64
Isotope Atom Count 0.0
Molecular Complexity 2590.0
Hydrogen Bond Acceptor Count 34.0
Molecular Weight 1405.5
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 41.0
Iupac Name (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,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-6-methoxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Total Atom Stereocenter Count 41.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -3.441744200000006
Inchi InChI=1S/C63H104O34/c1-22(20-85-55-47(80)43(76)39(72)32(15-64)88-55)8-11-63(84-5)23(2)37-31(97-63)13-27-25-7-6-24-12-30(28(69)14-62(24,4)26(25)9-10-61(27,37)3)87-57-49(82)45(78)51(36(19-68)92-57)93-60-54(53(42(75)35(18-67)91-60)95-56-46(79)38(71)29(70)21-86-56)96-59-50(83)52(41(74)34(17-66)90-59)94-58-48(81)44(77)40(73)33(16-65)89-58/h6,22-23,25-60,64-83H,7-21H2,1-5H3/t22-,23-,25+,26-,27-,28+,29+,30+,31-,32+,33+,34+,35+,36+,37-,38-,39+,40+,41+,42+,43-,44-,45+,46+,47+,48+,49+,50+,51-,52-,53-,54+,55+,56-,57+,58-,59-,60-,61-,62-,63+/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)O[C@@]1(CC[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC
Xlogp -5.8
Defined Bond Stereocenter Count 0.0
Molecular Formula C63H104O34

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