[(1S,2S,4S,5R,10R,11S,14S,15Z,16R,18S)-5-hydroxy-15-[1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-16-yl] acetate
PubChem CID: 155544427
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| Compound Synonyms | CHEMBL4527858 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,4S,5R,10R,11S,14S,15Z,16R,18S)-5-hydroxy-15-[1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C30H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GAZAMYJJRPZMNN-YGVRXHMOSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.161 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.2 |
| Compound Name | [(1S,2S,4S,5R,10R,11S,14S,15Z,16R,18S)-5-hydroxy-15-[1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethylidene]-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.466481200000001 |
| Inchi | InChI=1S/C30H38O8/c1-14-11-20(37-27(34)17(14)13-31)15(2)24-21(36-16(3)32)12-19-23-18(8-10-28(19,24)4)29(5)22(33)7-6-9-30(29,35)26-25(23)38-26/h6-7,18-21,23,25-26,31,35H,8-13H2,1-5H3/b24-15+/t18-,19-,20+,21+,23+,25-,26-,28-,29-,30-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)/C(=C/2\[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)OC(=O)C)/C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Withania Somnifera (Plant) Rel Props:Source_db:cmaup_ingredients