10-Demethylsqualene
PubChem CID: 5352455
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| Compound Synonyms | 10-Demethylsqualene, BBCQGYMUMKNTQE-BAIGTOHMSA-N, Q67879557 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (6E,10E,14E,18E)-2,6,10,19,23-pentamethyltetracosa-2,6,10,14,18,22-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 11.0 |
| Molecular Formula | C29H48 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBCQGYMUMKNTQE-BAIGTOHMSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -2.759 |
| Rotatable Bond Count | 15.0 |
| Logd | 1.399 |
| Compound Name | 10-Demethylsqualene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.376 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 396.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -8.2080586 |
| Inchi | InChI=1S/C29H48/c1-25(2)17-14-21-27(5)19-12-10-8-9-11-13-20-28(6)23-16-24-29(7)22-15-18-26(3)4/h8-9,17-20,24H,10-16,21-23H2,1-7H3/b9-8+,27-19+,28-20+,29-24+ |
| Smiles | CC(=CCC/C(=C/CC/C=C/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients