[3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium
PubChem CID: 102376943
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 507.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 99.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C66H69O33+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACDFZTTZFFZFFC-CSCCHIKFSA-O |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.376 |
| Rotatable Bond Count | 25.0 |
| Logd | 0.707 |
| Compound Name | [3-(4-hydroxyphenyl)-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy]phenyl]-5-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxyoxan-2-yl]methoxy]prop-2-enylidene]oxidanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1389.37 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 1389.37 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1390.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.247660414141424 |
| Inchi | InChI=1S/C66H68O33/c67-24-42-50(76)54(80)59(85)66(96-42)95-41-23-36-37(71)21-35(91-63-58(84)55(81)51(77)43(97-63)25-88-46(72)16-7-28-1-10-32(68)11-2-28)22-38(36)92-62(41)31-19-39(93-64-60(86)56(82)52(78)44(98-64)26-89-47(73)17-8-29-3-12-33(69)13-4-29)49(75)40(20-31)94-65-61(87)57(83)53(79)45(99-65)27-90-48(74)18-9-30-5-14-34(70)15-6-30/h1-23,42-45,50-61,63-70,75-87H,24-27H2/p+1/t42-,43-,44-,45-,50-,51-,52-,53-,54+,55+,56+,57+,58-,59-,60-,61-,63-,64-,65-,66-/m1/s1 |
| Smiles | C1=CC(=CC=C1C=CC(=[OH+])OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=O)C4=CC(=C(OC4=C3)C5=CC(=C(C(=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C=CC9=CC=C(C=C9)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 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianella Nigra (Plant) Rel Props:Source_db:cmaup_ingredients