CID 146075490
PubChem CID: 146075490
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| Compound Synonyms | Bletilol B, 147235-17-4, FS-7290, [(3R,4R)-8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-yl] acetate |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 715.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3R,4R)-8-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-11-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromen-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C27H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QDTMSPUGALRFKA-CCLHPLFOSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -3.918 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.684 |
| Compound Name | CID 146075490 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 462.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.471952305882355 |
| Inchi | InChI=1S/C27H26O7/c1-14(28)34-27-20(16-5-9-21(30)22(11-16)31-2)13-33-24-12-23(32-3)25-18-8-6-17(29)10-15(18)4-7-19(25)26(24)27/h5-6,8-12,20,27,29-30H,4,7,13H2,1-3H3/t20-,27+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H](COC2=CC(=C3C(=C12)CCC4=C3C=CC(=C4)O)OC)C5=CC(=C(C=C5)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients