1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-5-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)cyclohexyl]methyl] (2E,4E,6E,8Z,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
PubChem CID: 11972403
Connections displayed (default: 10).
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| Topological Polar Surface Area | 311.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1870.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-5-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)cyclohexyl]methyl] (2E,4E,6E,8Z,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C46H52O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCWGUSGGDZUCES-BMPAEULOSA-N |
| Fcsp3 | 0.3695652173913043 |
| Logs | -4.625 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.47 |
| Compound Name | 1-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 16-O-[[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-5-(1,3,6,7-tetrahydroxy-9-oxoxanthen-2-yl)cyclohexyl]methyl] (2E,4E,6E,8Z,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 892.315 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 892.315 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 892.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -7.653779800000002 |
| Inchi | InChI=1S/C46H52O18/c1-21(9-5-6-10-22(2)12-8-14-24(4)45(60)64-46-43(58)42(57)39(54)33(19-47)63-46)11-7-13-23(3)44(59)61-20-25-15-27(38(53)41(56)36(25)51)34-30(50)18-32-35(40(34)55)37(52)26-16-28(48)29(49)17-31(26)62-32/h5-14,16-18,25,27,33,36,38-39,41-43,46-51,53-58H,15,19-20H2,1-4H3/b6-5-,11-7+,12-8+,21-9+,22-10+,23-13+,24-14+/t25-,27-,33+,36-,38+,39+,41+,42-,43+,46-/m0/s1 |
| Smiles | C/C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C=C/C=C(\C)/C(=O)OC[C@@H]2C[C@H]([C@H]([C@@H]([C@H]2O)O)O)C3=C(C4=C(C=C3O)OC5=CC(=C(C=C5C4=O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients