[(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-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-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-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 101683141
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| Topological Polar Surface Area | 637.0 |
|---|---|
| Hydrogen Bond Donor Count | 23.0 |
| Heavy Atom Count | 112.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3070.0 |
| 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-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-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-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Molecular Formula | C72H79O40+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | WUGGISGJRXIGPM-YCVRHPSWSA-O |
| Fcsp3 | 0.4166666666666667 |
| Logs | -5.85 |
| Rotatable Bond Count | 28.0 |
| Logd | 5.648 |
| 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-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-[3-hydroxy-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-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1583.41 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1583.41 |
| Hydrogen Bond Acceptor Count | 39.0 |
| Molecular Weight | 1584.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.101880800000011 |
| Inchi | InChI=1S/C72H78O40/c73-22-44-52(84)57(89)63(95)69(108-44)104-39-10-2-28(16-37(39)79)5-13-50(82)100-25-47-55(87)60(92)65(97)70(111-47)105-40-11-3-29(17-38(40)80)6-14-51(83)101-26-48-56(88)61(93)66(98)71(112-48)106-42-18-30(7-9-34(42)76)67-43(107-72-64(96)58(90)53(85)45(23-74)109-72)21-32-35(77)19-31(20-41(32)103-67)102-68-62(94)59(91)54(86)46(110-68)24-99-49(81)12-4-27-1-8-33(75)36(78)15-27/h1-21,44-48,52-66,68-74,84-98H,22-26H2,(H5-,75,76,77,78,79,80,81)/p+1/b13-5+,14-6+/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(=C(C=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)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients