3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(3,7,11,15-tetramethylhexadecan-4-yloxy)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one
PubChem CID: 45267183
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| Compound Synonyms | CHEMBL552692 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | FPJVOZOBTKXSEN-NMEDLCEGSA-N |
| Fcsp3 | 0.6428571428571429 |
| Rotatable Bond Count | 20.0 |
| Heavy Atom Count | 53.0 |
| Compound Name | 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(3,7,11,15-tetramethylhexadecan-4-yloxy)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 742.429 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 742.429 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 742.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-(3,7,11,15-tetramethylhexadecan-4-yloxy)oxan-2-yl]oxy-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -9.070067626415096 |
| Inchi | InChI=1S/C42H62O11/c1-8-27(6)32(20-15-26(5)14-10-13-25(4)12-9-11-24(2)3)50-40-34(23-43)52-42(38(48)37(40)47)53-41-36(46)35-31(45)21-29(44)22-33(35)51-39(41)28-16-18-30(49-7)19-17-28/h16-19,21-22,24-27,32,34,37-38,40,42-45,47-48H,8-15,20,23H2,1-7H3/t25?,26?,27?,32?,34-,37-,38-,40-,42+/m1/s1 |
| Smiles | CCC(C)C(CCC(C)CCCC(C)CCCC(C)C)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)OC)CO |
| Xlogp | 9.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C42H62O11 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients