[(1R,2S,4aR,5S,6aR,7S,10aR,11aS,11bS)-1,2-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate
PubChem CID: 73350467
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| Compound Synonyms | CHEMBL2386709 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,4aR,5S,6aR,7S,10aR,11aS,11bS)-1,2-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.7 |
| Molecular Formula | C27H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GWAJLWJSMZQRPE-FOLDLWRQSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.056 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.991 |
| Compound Name | [(1R,2S,4aR,5S,6aR,7S,10aR,11aS,11bS)-1,2-diacetyloxy-4a,7-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.177158000000002 |
| Inchi | InChI=1S/C27H38O11/c1-13(28)35-18-12-23(4,5)27(33)20(36-14(2)29)9-16-17(24(27,6)22(18)37-15(3)30)11-26(34-8)19(25(16,7)32)10-21(31)38-26/h10,16-18,20,22,32-33H,9,11-12H2,1-8H3/t16-,17+,18+,20+,22+,24+,25+,26-,27-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@H](C[C@@]3(C(=CC(=O)O3)[C@@]2(C)O)OC)[C@@]4([C@@]1(C(C[C@@H]([C@@H]4OC(=O)C)OC(=O)C)(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonduc (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Caesalpinia Bonducella (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Caesalpinia Coriaria (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Caesalpinia Crista (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Caesalpinia Cuculata (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Caesalpinia Decapetala (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Caesalpinia Digyna (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Caesalpinia Echinata (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Caesalpinia Japonica (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Caesalpinia Major (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Caesalpinia Mimosoides (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Caesalpinia Minax (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Caesalpinia Pulcherrima (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Caesalpinia Sappan (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Caesalpinia Tinctoria (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Caesalpinia Volkensii (Plant) Rel Props:Reference: