Sinensol F
PubChem CID: 10839754
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| Compound Synonyms | SINENSOL F, 3,8-bis((4-hydroxyphenyl)methyl)-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol, 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol, CHEMBL470028, 312583-51-0 |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-bis[(4-hydroxyphenyl)methyl]-7-methoxy-1-(3-methylbut-2-enyl)-9,10-dihydrophenanthrene-2,5-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 8.2 |
| Is Pains | False |
| Molecular Formula | C34H34O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLRFDQCBCXUXFC-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Sinensol F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 522.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.214558815384617 |
| Inchi | InChI=1S/C34H34O5/c1-20(2)4-13-28-26-14-15-27-29(17-22-7-11-25(36)12-8-22)32(39-3)19-31(37)33(27)30(26)18-23(34(28)38)16-21-5-9-24(35)10-6-21/h4-12,18-19,35-38H,13-17H2,1-3H3 |
| Smiles | CC(=CCC1=C(C(=CC2=C1CCC3=C2C(=CC(=C3CC4=CC=C(C=C4)O)OC)O)CC5=CC=C(C=C5)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Spiranthes Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients