3'-Deoxycapsanthin
PubChem CID: 641586
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| Compound Synonyms | 3'-Deoxycapsanthin, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethyl-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one, beta,kappa-caroten-6'-one, 3-hydroxy-, (3R,5'R)-, 19-(4-Hydroxy-2,6,6-trimethyl-cyclohex-1-enyl)-4,8,13,17-tetramethyl-1-(1,2,2-trimethyl-cyclopentyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-((4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,8,13,17-tetramethyl-1-((1R)-1,2,2-trimethylcyclopentyl)nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one, (3R,5'R)-3-hydroxy-beta,kappa-caroten-6'-one, Q63396556, 668983-82-2 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2E,4E,6E,8E,10E,12E,14E,16E,18E)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13,17-tetramethyl-1-[(1R)-1,2,2-trimethylcyclopentyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 11.9 |
| Molecular Formula | C40H56O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPLDHICCJOHBSS-WCODUNAQSA-N |
| Fcsp3 | 0.475 |
| Logs | -5.581 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.577 |
| Compound Name | 3'-Deoxycapsanthin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.428 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.428 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 568.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -10.163293200000002 |
| Inchi | InChI=1S/C40H56O2/c1-30(18-13-20-32(3)22-24-36-34(5)28-35(41)29-38(36,6)7)16-11-12-17-31(2)19-14-21-33(4)23-25-37(42)40(10)27-15-26-39(40,8)9/h11-14,16-25,35,41H,15,26-29H2,1-10H3/b12-11+,18-13+,19-14+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t35-,40+/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/C(=O)[C@@]2(CCCC2(C)C)C)/C)/C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients