Caesalmin F
PubChem CID: 44567182
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| Compound Synonyms | CAESALMIN F, ((1S,4aR,5S,6R,7S,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-7-methoxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho(2,1-f)(1)benzofuran-1-yl) acetate, [(1S,4aR,5S,6R,7S,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-7-methoxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate, CHEMBL464488, 374907-46-7 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4aR,5S,6R,7S,11aS,11bS)-5,6-diacetyloxy-4a-hydroxy-7-methoxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C27H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CJTOTGKHOAAHOA-ATLKIAQOSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.263 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.72 |
| Compound Name | Caesalmin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 506.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.27224817777778 |
| Inchi | InChI=1S/C27H38O9/c1-14(28)34-20-9-11-24(4,5)27(31)23(36-16(3)30)22(35-15(2)29)21-18(25(20,27)6)13-19-17(10-12-33-19)26(21,7)32-8/h10,12,18,20-23,31H,9,11,13H2,1-8H3/t18-,20-,21?,22+,23-,25-,26+,27+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@](C3[C@H]([C@@H]2OC(=O)C)OC(=O)C)(C)OC)C)O)(C)C |
| 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