Tasumatrol B
PubChem CID: 10962444
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| Compound Synonyms | Tasumatrol B, [(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,16-Diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate, ((1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,16-diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo(8.6.0.03,7.013,16)hexadec-6-en-11-yl) acetate |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3S,5S,8R,9R,10R,11S,13R,16S)-2,16-diacetyloxy-5,8,9-trihydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C26H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NJSJVQUVJQXFJV-RUAUDDMISA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -3.548 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.107 |
| Compound Name | Tasumatrol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7292898000000025 |
| Inchi | InChI=1S/C26H38O11/c1-11-15(30)9-25(23(5,6)33)18(11)19(31)21(32)24(7)16(35-12(2)27)8-17-26(10-34-17,37-14(4)29)20(24)22(25)36-13(3)28/h15-17,19-22,30-33H,8-10H2,1-7H3/t15-,16-,17+,19+,20-,21-,22-,24+,25-,26-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)O)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