CID 134153301
PubChem CID: 134153301
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3970351 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C36H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCFSNWRFLLDWMT-WVMPARJZSA-N |
| Fcsp3 | 0.6388888888888888 |
| Logs | -5.503 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.473 |
| Compound Name | CID 134153301 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 570.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.907401200000003 |
| Inchi | InChI=1S/C36H42O6/c1-4-7-14-27-22-16-15-19-20-17-18-26-31(29(20)28(19)30(22)33(38)40-27)34(39)42-36(26)25(11-6-3)24(10-5-2)35(36)23-13-9-8-12-21(23)32(37)41-35/h8,12,14,19-20,24-25,28-29H,4-7,9-11,13,15-18H2,1-3H3/b27-14-/t19-,20+,24-,25-,28-,29+,35-,36?/m1/s1 |
| Smiles | CCC/C=C\1/C2=C([C@@H]3[C@H](CC2)[C@H]4[C@@H]3C5=C(CC4)C6([C@@H]([C@H]([C@]67C8=C(C=CCC8)C(=O)O7)CCC)CCC)OC5=O)C(=O)O1 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients