beta-Crocetin
PubChem CID: 88311768
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| Compound Synonyms | beta-Crocetin, 25368-09-6, (2E,4E,6E,8E,10E,12E,14E)-16-Methoxy-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid, 8,8'-Diapo-psi,psi-carotene-8,8'-dioic acid 8-methyl ester, SCHEMBL8503505, HY-N6904R, HY-N6904, Crocetin monomethyl ester (Standard), AKOS040760853, DA-49996, MS-25246, CS-0100520, F85643 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E)-16-methoxy-2,6,11,15-tetramethyl-16-oxohexadeca-2,4,6,8,10,12,14-heptaenoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.7 |
| Molecular Formula | C21H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DGGQUKOLHQXDLV-QTNXRKSWSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.414 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.569 |
| Compound Name | beta-Crocetin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 342.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 342.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -5.9555473999999995 |
| Inchi | InChI=1S/C21H26O4/c1-16(12-8-14-18(3)20(22)23)10-6-7-11-17(2)13-9-15-19(4)21(24)25-5/h6-15H,1-5H3,(H,22,23)/b7-6+,12-8+,13-9+,16-10+,17-11+,18-14+,19-15+ |
| Smiles | C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC)/C=C/C=C(\C)/C(=O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all