(3'E)-3',4'-didehydro-2'-apo-beta,psi-caroten-2'-al
PubChem CID: 139583779
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| Compound Synonyms | (3'E)-3',4'-didehydro-2'-apo-beta,psi-caroten-2'-al, CHEBI:199663, (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohexen-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohexen-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal |
| Prediction Hob | 0.0 |
| Xlogp | 12.2 |
| Molecular Formula | C37H48O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHSZYKGHISLXHM-NXQDGPRDSA-N |
| Fcsp3 | 0.3243243243243243 |
| Logs | -4.527 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.05 |
| Compound Name | (3'E)-3',4'-didehydro-2'-apo-beta,psi-caroten-2'-al |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 508.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 11.0 |
| Esol | -9.875898000000001 |
| Inchi | InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9+,18-11+,19-13+,21-12+,24-15+,27-26+,30-16+,31-17+,32-20+,33-22+,34-23+ |
| Smiles | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=O)/C)/C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 11.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Lechleri (Plant) Rel Props:Source_db:cmaup_ingredients