methyl 3-[(1R,6R)-4-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]propanoate
PubChem CID: 46878775
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| Compound Synonyms | CHEMBL1080141 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | methyl 3-[(1R,6R)-4-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C30H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NASRTTMOGRRNNS-LUYHWAKQSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.706 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.63 |
| Compound Name | methyl 3-[(1R,6R)-4-[(R)-acetyloxy-[(1R,5R,8aR)-1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.137669600000002 |
| Inchi | InChI=1S/C30H36O10/c1-16-20(7-8-23(33)37-6)28(3,4)14-19(25(16)35)27(39-17(2)31)30(36)21-13-24(34)40-26(18-10-12-38-15-18)29(21,5)11-9-22(30)32/h10,12-16,20,26-27,36H,7-9,11H2,1-6H3/t16-,20-,26+,27-,29-,30+/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(C=C(C1=O)[C@H]([C@]2(C(=O)CC[C@@]3(C2=CC(=O)O[C@H]3C4=COC=C4)C)O)OC(=O)C)(C)C)CCC(=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylocarpus Granatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all