methyl (1S,2R,3S,4R,8S,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-9-carboxylate
PubChem CID: 54585273
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| Compound Synonyms | CHEMBL1774411 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,2R,3S,4R,8S,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-9-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C27H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMLLQNMCBDBSNU-YWHYXYIKSA-N |
| Fcsp3 | 0.5925925925925926 |
| Logs | -4.52 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.204 |
| Compound Name | methyl (1S,2R,3S,4R,8S,9S,10R,13R,15R)-2-acetyloxy-13-(furan-3-yl)-4-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-5,11-diene-9-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.382193285714288 |
| Inchi | InChI=1S/C27H32O8/c1-13-16(15-8-10-33-12-15)11-17-19(13)27(5)22(24(30)32-6)26(4)18(29)7-9-25(3,31)21(26)20(23(27)35-17)34-14(2)28/h7-10,12,16-17,20-23,31H,11H2,1-6H3/t16-,17-,20-,21+,22-,23-,25-,26+,27+/m1/s1 |
| Smiles | CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@@H]([C@H]4OC(=O)C)[C@](C=CC5=O)(C)O)C)C(=O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients