Tasumatrol Y
PubChem CID: 44560365
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| Compound Synonyms | Tasumatrol Y, CHEMBL460248, 1013025-37-0 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,5S,10S,11S,13S,16R,18S)-13-acetyloxy-5,18-dihydroxy-10-(2-hydroxypropan-2-yl)-7-methyl-4-oxo-3,15-dioxapentacyclo[10.6.0.01,5.06,10.013,16]octadec-6-en-11-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C29H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBFIOFDQFUMPRF-KRUSSGLJSA-N |
| Fcsp3 | 0.6206896551724138 |
| Logs | -3.931 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.103 |
| Compound Name | Tasumatrol Y |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.243148353846156 |
| Inchi | InChI=1S/C29H34O10/c1-15-10-11-26(25(3,4)34)20(15)29(35)24(33)37-13-27(29)18(31)12-19-28(14-36-19,39-16(2)30)21(27)22(26)38-23(32)17-8-6-5-7-9-17/h5-9,18-19,21-22,31,34-35H,10-14H2,1-4H3/t18-,19+,21?,22-,26-,27+,28-,29+/m0/s1 |
| Smiles | CC1=C2[C@@](CC1)([C@H](C3[C@]4([C@@]2(C(=O)OC4)O)[C@H](C[C@@H]5[C@]3(CO5)OC(=O)C)O)OC(=O)C6=CC=CC=C6)C(C)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients