[(2S,3S,4S,5R,6R)-2-[5-[(1R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-3a-yl]-2-methoxyphenoxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
PubChem CID: 10794346
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| Compound Synonyms | CHEMBL509452 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2S,3S,4S,5R,6R)-2-[5-[(1R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-3a-yl]-2-methoxyphenoxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C35H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QKVLYKATVKEUOR-NAQGKKNMSA-N |
| Fcsp3 | 0.4571428571428571 |
| Logs | -4.813 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.865 |
| Compound Name | [(2S,3S,4S,5R,6R)-2-[5-[(1R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-3a-yl]-2-methoxyphenoxy]-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 652.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 652.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 652.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.16070085531915 |
| Inchi | InChI=1S/C35H40O12/c1-18-30(38)31(43-6)32(45-19(2)36)33(44-18)46-25-14-21(12-13-24(25)41-4)35-23(20-10-8-7-9-11-20)17-28(37)34(35,39)29-26(42-5)15-22(40-3)16-27(29)47-35/h7-16,18,23,28,30-33,37-39H,17H2,1-6H3/t18-,23+,28-,30-,31+,32+,33+,34-,35+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC2=C(C=CC(=C2)[C@]34[C@@H](C[C@H]([C@]3(C5=C(O4)C=C(C=C5OC)OC)O)O)C6=CC=CC=C6)OC)OC(=O)C)OC)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all