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[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

PubChem CID: 101682252

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Topological Polar Surface Area 577.0
Hydrogen Bond Donor Count 20.0
Heavy Atom Count 109.0
Isotope Atom Count 0.0
Molecular Complexity 2930.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 25.0
Iupac Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob 0.0
Molecular Formula C72H79O37+
Prediction Swissadme 0.0
Inchi Key UTWUQMSGDWPJKE-LADTXBJNSA-O
Fcsp3 0.4166666666666667
Logs -4.681
Rotatable Bond Count 28.0
Logd 0.413
Compound Name [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-7-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1535.43
Formal Charge 1.0
Monoisotopic Mass 1535.43
Hydrogen Bond Acceptor Count 36.0
Molecular Weight 1536.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 3.0
Esol -5.351191143119276
Inchi InChI=1S/C72H78O37/c73-25-44-52(81)57(86)62(91)68(105-44)99-35-13-3-31(4-14-35)8-19-50(79)96-27-46-54(83)59(88)63(92)69(107-46)100-36-15-5-32(6-16-36)9-20-51(80)98-29-48-56(85)61(90)66(95)71(109-48)103-42-21-33(10-17-39(42)76)67-43(104-72-65(94)58(87)53(82)45(26-74)106-72)24-38-40(77)22-37(23-41(38)102-67)101-70-64(93)60(89)55(84)47(108-70)28-97-49(78)18-7-30-1-11-34(75)12-2-30/h1-24,44-48,52-66,68-74,81-95H,25-29H2,(H2-,75,76,77,78)/p+1/b19-8+,20-9+/t44-,45-,46-,47-,48-,52-,53-,54-,55-,56-,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,68-,69-,70-,71-,72-/m1/s1
Smiles C1=CC(=CC=C1C=CC(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C=C(C(=[O+]C4=C3)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)/C=C/C7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)/C=C/C9=CC=C(C=C9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O
Nring 11.0
Defined Bond Stereocenter Count 2.0

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