Alpha-Tocospiro A
PubChem CID: 21674156
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Alpha-Tocospiro A, CHEMBL2204408, DTXSID401016060, 601490-40-8 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C29H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NFNYYDIZCJKCQK-FKODAYNLSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -5.869 |
| Rotatable Bond Count | 13.0 |
| Logd | 6.754 |
| Compound Name | Alpha-Tocospiro A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.531733000000003 |
| Inchi | InChI=1S/C29H50O4/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-17-27(8)18-19-28(33-27)26(31)23(5)24(6)29(28,32)25(7)30/h20-22,32H,9-19H2,1-8H3/t21-,22-,27+,28+,29-/m1/s1 |
| Smiles | CC1=C([C@]([C@@]2(C1=O)CC[C@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)(C(=O)C)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caulerpa Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all