Nepalensinol D
PubChem CID: 71306327
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| Compound Synonyms | Nepalensinol D, CHEBI:66616, 5-[(2R,3R)-5-[(2S,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol, 5-((2R,3R)-5-((2S,3S,4R,5S)-4-(3,5-dihydroxyphenyl)-2,5-bis(4-hydroxyphenyl)tetrahydrofuran-3-yl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl)benzene-1,3-diol, Q27135235, 774198-61-7 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 5-[(2S,3R,4S,5S)-4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C42H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYLPJMHAHFPCII-HQOKTICZSA-N |
| Fcsp3 | 0.1428571428571428 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Nepalensinol D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.215 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 698.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 698.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.414896492307694 |
| Inchi | InChI=1S/C42H34O10/c43-26-7-1-21(2-8-26)40-37(24-13-29(46)17-30(47)14-24)34-19-33(35(50)20-36(34)51-40)39-38(25-15-31(48)18-32(49)16-25)41(22-3-9-27(44)10-4-22)52-42(39)23-5-11-28(45)12-6-23/h1-20,37-50H/t37-,38+,39-,40+,41-,42-/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)O)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kobresia Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients