bis[[(1S,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)cyclohexyl]methyl] (2E,3E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedioate
PubChem CID: 90676288
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3262205 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | bis[[(1S,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)cyclohexyl]methyl] (2E,3E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedioate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C41H56O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTSBTHIWQORHLC-BDTXOSOMSA-N |
| Fcsp3 | 0.5609756097560976 |
| Logs | -5.047 |
| Rotatable Bond Count | 20.0 |
| Logd | 2.61 |
| Compound Name | bis[[(1S,3S,4R)-3-hydroxy-4-(2-hydroxyethyl)-4-(hydroxymethyl)cyclohexyl]methyl] (2E,3E)-2-[(3,4-dimethoxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 756.372 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.372 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 756.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.098737644444443 |
| Inchi | InChI=1S/C41H56O13/c1-50-31-7-4-27(5-8-31)18-32(38(48)53-23-29-10-12-40(25-44,14-16-42)36(46)21-29)33(19-28-6-9-34(51-2)35(20-28)52-3)39(49)54-24-30-11-13-41(26-45,15-17-43)37(47)22-30/h4-9,18-20,29-30,36-37,42-47H,10-17,21-26H2,1-3H3/b32-18+,33-19+/t29-,30-,36-,37-,40+,41+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)/C=C(\C(=C/C2=CC(=C(C=C2)OC)OC)\C(=O)OC[C@H]3CC[C@@]([C@H](C3)O)(CCO)CO)/C(=O)OC[C@H]4CC[C@@]([C@H](C4)O)(CCO)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cananga Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all