[(E,2S,3S)-2-[(3R,4aR,6aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6-hexahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate
PubChem CID: 155543129
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| Compound Synonyms | CHEMBL4525526 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(E,2S,3S)-2-[(3R,4aR,6aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6-hexahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C30H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XFOMLBRBJTYMSW-UAKBUYPISA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.208 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.394 |
| Compound Name | [(E,2S,3S)-2-[(3R,4aR,6aR,12bR)-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6-hexahydropyrano[3,2-a]xanthen-9-yl]-4-methylhex-4-en-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.060486600000002 |
| Inchi | InChI=1S/C30H40O7/c1-9-16(2)26(35-18(4)31)17(3)19-14-21(32)20-15-22-29(7)12-10-23(28(5,6)34)36-24(29)11-13-30(22,8)37-27(20)25(19)33/h9,14-15,17,23-24,26,34H,10-13H2,1-8H3/b16-9+/t17-,23+,24+,26+,29+,30+/m0/s1 |
| Smiles | C/C=C(\C)/[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@@]3(CC[C@@H]4[C@@](C3=C2)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients