[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID: 11049491
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| Compound Synonyms | CHEMBL483433 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C28H46O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYFQGASFWKNUEE-PEJODWCSSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -4.158 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.971 |
| Compound Name | [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 510.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.680141600000001 |
| Inchi | InChI=1S/C28H46O8/c1-9-27(7,35-25-23(31)22(30)24(17(3)33-25)34-18(4)29)14-11-19-16(2)20(36-32)15-21-26(5,6)12-10-13-28(19,21)8/h9,17,20-25,30-32H,1,10-15H2,2-8H3/t17-,20+,21-,22+,23+,24+,25-,27-,28+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@](C)(CCC2=C([C@@H](C[C@@H]3[C@@]2(CCCC3(C)C)C)OO)C)C=C)O)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Oharai (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all