methyl 2-[(1S,6aR,7R,8R,10S,10aS,10bS,11S,11aS)-8-acetyloxy-1-(furan-3-yl)-7,11-dihydroxy-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate
PubChem CID: 156012324
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| Compound Synonyms | CHEMBL4637450 |
|---|---|
| Topological Polar Surface Area | 142.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1S,6aR,7R,8R,10S,10aS,10bS,11S,11aS)-8-acetyloxy-1-(furan-3-yl)-7,11-dihydroxy-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C29H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKNOUJCNCNREHU-BTUHAINXSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -4.376 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.219 |
| Compound Name | methyl 2-[(1S,6aR,7R,8R,10S,10aS,10bS,11S,11aS)-8-acetyloxy-1-(furan-3-yl)-7,11-dihydroxy-5,9,9,10a,11a-pentamethyl-3-oxo-6a,7,8,10,10b,11-hexahydro-1H-[1]benzofuro[2,3-g]isochromen-10-yl]acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 544.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.948573194871797 |
| Inchi | InChI=1S/C29H36O10/c1-13-16-10-19(32)38-24(15-8-9-36-12-15)28(16,5)23(34)20-22(13)39-26-21(33)25(37-14(2)30)27(3,4)17(29(20,26)6)11-18(31)35-7/h8-10,12,17,20-21,23-26,33-34H,11H2,1-7H3/t17-,20+,21-,23-,24-,25-,26-,28-,29-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(C1=CC(=O)O[C@H]3C4=COC=C4)C)O)[C@@]5([C@H](C([C@H]([C@@H]([C@@H]5O2)O)OC(=O)C)(C)C)CC(=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cipadessa Baccifera (Plant) Rel Props:Source_db:cmaup_ingredients