[(1S,4aR,5S,6R,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID: 71725695
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| Compound Synonyms | CHEMBL2386705 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,4aR,5S,6R,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QBYMPSZQBDARHI-ZJLRUGLKSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -4.527 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.327 |
| Compound Name | [(1S,4aR,5S,6R,11bS)-5-acetyloxy-4a,6-dihydroxy-4,4,7,11b-tetramethyl-2,3,5,6-tetrahydro-1H-naphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.349920109677421 |
| Inchi | InChI=1S/C24H30O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(27)21(31-14(3)26)24(28)22(4,5)9-7-18(23(16,24)6)30-13(2)25/h8,10-11,18,20-21,27-28H,7,9H2,1-6H3/t18-,20+,21-,23-,24+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@@](C2=CC4=C1C=CO4)([C@H](CCC3(C)C)OC(=O)C)C)O)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all