3'-Hydroxyechinenone
PubChem CID: 16061233
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| Compound Synonyms | 3'-Hydroxyechinenone, (3'R)-3'-Hydroxy-beta,beta-caroten-4-one, 3'-Hydroxyechinenone/ 3'-OH-Echinenone, 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one, hECN, 3'-OH-Echinenone, (3'R)-3'-hydroxy-echinenone, CHEBI:80214, DTXSID901032358, 3'-hydroxy-beta,beta-caroten-4-one, LMPR01070098, 3'-Hydroxyechinenone, 3'-OH-Echinenone, Q21099608, 3-{(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl}-2,4,4-trimethylcyclohex-2-en-1-one, HEQ |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 11.1 |
| Molecular Formula | C40H54O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRCXVNZZDQGBQT-BANQPSJHSA-N |
| Fcsp3 | 0.425 |
| Logs | -5.06 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.524 |
| Compound Name | 3'-Hydroxyechinenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 566.412 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 566.412 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 566.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -9.712794000000002 |
| Inchi | InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-36-33(5)27-35(41)28-40(36,9)10)15-11-12-16-30(2)18-14-20-32(4)22-24-37-34(6)38(42)25-26-39(37,7)8/h11-24,35,41H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-/m1/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Desmanthus Illinoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Elsholtzia Bodinieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ipomoea Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rabdosia Coetsoides (Plant) Rel Props:Source_db:cmaup_ingredients