[(1S,2R,5S,7S,8S,10R,12R,13S,15S,16R,17S,18R)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-18-hydroxy-17-methyl-3-oxo-6,9-dioxahexacyclo[10.7.0.02,8.05,7.08,10.013,17]nonadecan-15-yl] acetate
PubChem CID: 49799449
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| Compound Synonyms | CHEMBL1172383 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1S,2R,5S,7S,8S,10R,12R,13S,15S,16R,17S,18R)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-18-hydroxy-17-methyl-3-oxo-6,9-dioxahexacyclo[10.7.0.02,8.05,7.08,10.013,17]nonadecan-15-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C29H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIMAYHJYWNSMFM-NNLREDAASA-N |
| Fcsp3 | 0.8275862068965517 |
| Logs | -4.459 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.909 |
| Compound Name | [(1S,2R,5S,7S,8S,10R,12R,13S,15S,16R,17S,18R)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-18-hydroxy-17-methyl-3-oxo-6,9-dioxahexacyclo[10.7.0.02,8.05,7.08,10.013,17]nonadecan-15-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3950068000000018 |
| Inchi | InChI=1S/C29H38O9/c1-11-6-21(37-26(33)12(11)2)28(5,34)24-18(35-13(3)30)9-16-14-8-22-29(38-22)23(17(31)10-19-25(29)36-19)15(14)7-20(32)27(16,24)4/h14-16,18-25,32,34H,6-10H2,1-5H3/t14-,15+,16+,18+,19+,20-,21-,22-,23+,24+,25+,27-,28+,29-/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2[C@H](C[C@@H]3[C@@]2([C@@H](C[C@H]4[C@H]3C[C@@H]5[C@]6([C@@H]4C(=O)C[C@H]7[C@@H]6O7)O5)O)C)OC(=O)C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acnistus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients