Siphonaxanthin ester/Siphonaxanthin dodecenoate/(Siphonein)
PubChem CID: 16061273
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| Compound Synonyms | Siphonaxanthin ester/ Siphonaxanthin dodecenoate/ (Siphonein), CHEBI:188332, LMPR01070159, [(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]acetyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (E)-dodec-2-enoate |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1660.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-2-[2-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]acetyl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaenyl] (E)-dodec-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 13.9 |
| Molecular Formula | C52H76O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UERRVASYDCUNEJ-SLVWFMFBSA-N |
| Fcsp3 | 0.5384615384615384 |
| Logs | -2.789 |
| Rotatable Bond Count | 23.0 |
| Logd | 4.322 |
| Compound Name | Siphonaxanthin ester/Siphonaxanthin dodecenoate/(Siphonein) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 780.569 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.569 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 781.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -11.934884999999998 |
| Inchi | InChI=1S/C52H76O5/c1-11-12-13-14-15-16-17-18-19-30-50(56)57-38-44(49(55)35-48-43(6)34-46(54)37-52(48,9)10)29-23-28-40(3)25-21-20-24-39(2)26-22-27-41(4)31-32-47-42(5)33-45(53)36-51(47,7)8/h19-33,45-47,53-54H,11-18,34-38H2,1-10H3/b21-20+,26-22+,28-23+,30-19+,32-31+,39-24+,40-25+,41-27+,44-29+/t45-,46+,47-/m0/s1 |
| Smiles | CCCCCCCCC/C=C/C(=O)OC/C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@H]1C(=C[C@@H](CC1(C)C)O)C)\C)/C(=O)CC2=C(C[C@H](CC2(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codium Fragile (Plant) Rel Props:Source_db:cmaup_ingredients