Halocynthiaxanthin acetate
PubChem CID: 134785909
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| Compound Synonyms | Halocynthiaxanthin acetate, ((1R)-4-((3E,5E,7E,9E,11E,13E,15E)-18-((1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo(4.1.0)heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-ynyl)-3,5,5-trimethylcyclohex-3-en-1-yl) acetate, [(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate, Q63396623 |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 9.4 |
| Molecular Formula | C42H56O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXBKJGIDFYDFMF-KCMHMNNUSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -5.335 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.295 |
| Compound Name | Halocynthiaxanthin acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.413 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.413 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 640.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 7.0 |
| Esol | -9.009611000000003 |
| Inchi | InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-37-33(5)24-36(46-34(6)43)27-39(37,7)8)16-12-13-17-30(2)20-15-21-32(4)38(45)28-42-40(9,10)25-35(44)26-41(42,11)47-42/h12-21,35-36,44H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t35-,36+,41+,42-/m0/s1 |
| Smiles | CC1=C(C(C[C@@H](C1)OC(=O)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@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 7.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ardisia Quinquegona (Plant) Rel Props:Source_db:cmaup_ingredients