Tasumatrol V
PubChem CID: 44560343
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| Compound Synonyms | Tasumatrol V, CHEMBL504555 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,5S,8S,10S,11S,13S,16R,18S)-13,18-diacetyloxy-5,8-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 | 0.0 |
| Molecular Formula | C31H36O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UHYTXVUDJYACPP-NSJKBQOUSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -1.625 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.344 |
| Compound Name | Tasumatrol V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.221 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 600.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.12018121395349 |
| Inchi | InChI=1S/C31H36O12/c1-15-19(34)12-28(27(4,5)37)22(15)31(38)26(36)40-13-29(31)20(41-16(2)32)11-21-30(14-39-21,43-17(3)33)23(29)24(28)42-25(35)18-9-7-6-8-10-18/h6-10,19-21,23-24,34,37-38H,11-14H2,1-5H3/t19-,20-,21+,23?,24-,28-,29+,30-,31+/m0/s1 |
| Smiles | CC1=C2[C@@](C[C@@H]1O)([C@H](C3[C@@]4(CO[C@@H]4C[C@@H]([C@@]35[C@@]2(C(=O)OC5)O)OC(=O)C)OC(=O)C)OC(=O)C6=CC=CC=C6)C(C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Sumatrana (Plant) Rel Props:Source_db:cmaup_ingredients