Capsanthin dipalmitate
PubChem CID: 71587212
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| Compound Synonyms | Capsanthin dipalmitate, Capsanthin dipalmitate [MI], UNII-INL206LJ9B, INL206LJ9B, 61345-77-5, beta,kappa-Caroten-6'-one, 3,3'-bis((1-oxohexadecyl)oxy)-, (3R,3'S,5'R)-, Capsanthin-di-palmitate, DTXSID10210254, Q27280818, .BETA.,.KAPPA.-CAROTEN-6'-ONE, 3,3'-BIS((1-OXOHEXADECYL)OXY)-, (3R,3'S,5'R)- |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 77.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-19-[(1R,4S)-4-hexadecanoyloxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 26.4 |
| Molecular Formula | C72H116O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAMLPFAHRYIYAW-UFALDXFJSA-N |
| Fcsp3 | 0.6805555555555556 |
| Logs | -4.04 |
| Rotatable Bond Count | 43.0 |
| Logd | 3.198 |
| Compound Name | Capsanthin dipalmitate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1060.88 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1060.88 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 1061.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -20.216632999999987 |
| Inchi | InChI=1S/C72H116O5/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-68(74)76-64-55-63(7)66(70(8,9)56-64)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-67(73)72(12)58-65(57-71(72,10)11)77-69(75)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,64-65H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t64-,65+,72+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(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@@]2(C[C@H](CC2(C)C)OC(=O)CCCCCCCCCCCCCCC)C)/C)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients