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(2E)-2-[(4S)-4-hydroxy-3-[(3E,7E)-12-hydroxy-4,8,12-trimethyl-11-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-3,4-dimethyl-2-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]cyclohexylidene]propanal

PubChem CID: 11968623

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Prediction Swissadme 0.0
Topological Polar Surface Area 353.0
Hydrogen Bond Donor Count 13.0
Inchi Key OYGLQWCXIATPGC-XNKKFVSQSA-N
Fcsp3 0.8333333333333334
Rotatable Bond Count 23.0
Heavy Atom Count 69.0
Compound Name (2E)-2-[(4S)-4-hydroxy-3-[(3E,7E)-12-hydroxy-4,8,12-trimethyl-11-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-3,4-dimethyl-2-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]cyclohexylidene]propanal
Prediction Hob Swissadme 0.0
Exact Mass 992.519
Formal Charge 0.0
Monoisotopic Mass 992.519
Isotope Atom Count 0.0
Molecular Complexity 1760.0
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 993.1
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 16.0
Iupac Name (2E)-2-[(4S)-4-hydroxy-3-[(3E,7E)-12-hydroxy-4,8,12-trimethyl-11-oxo-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-3,7-dienyl]-3,4-dimethyl-2-[3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl]cyclohexylidene]propanal
Total Atom Stereocenter Count 19.0
Total Bond Stereocenter Count 3.0
Prediction Hob 0.0
Esol -3.2762114
Inchi InChI=1S/C48H80O21/c1-24(13-15-33(52)46(4,5)62)12-14-29(66-45-42(61)38(57)35(54)31(22-51)68-45)25(2)10-8-17-47(6)28(27(26(3)20-49)16-18-48(47,7)63)11-9-19-64-43-40(59)39(58)36(55)32(69-43)23-65-44-41(60)37(56)34(53)30(21-50)67-44/h10,12,20,28-32,34-45,50-51,53-63H,8-9,11,13-19,21-23H2,1-7H3/b24-12+,25-10+,27-26+/t28?,29?,30-,31-,32-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43+,44+,45-,47?,48+/m1/s1
Smiles C/C(=C\CC(/C(=C/CCC1(C(/C(=C(\C)/C=O)/CC[C@]1(C)O)CCCO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)C)/C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)/CCC(=O)C(C)(C)O
Xlogp -1.9
Defined Bond Stereocenter Count 3.0
Molecular Formula C48H80O21

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