[(3S,5S,8R,9R,10S,11S,13R,16S)-16-acetyloxy-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] acetate
PubChem CID: 24892962
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 929.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,5S,8R,9R,10S,11S,13R,16S)-16-acetyloxy-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C24H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TVMSZRKICIOFTN-AOQJQFGESA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.548 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.076 |
| Compound Name | [(3S,5S,8R,9R,10S,11S,13R,16S)-16-acetyloxy-5,8,9,11-tetrahydroxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2415604000000013 |
| Inchi | InChI=1S/C24H36O10/c1-10-13(27)8-23(21(4,5)31)16(10)17(29)19(30)22(6)14(28)7-15-24(9-32-15,34-12(3)26)18(22)20(23)33-11(2)25/h13-15,17-20,27-31H,7-9H2,1-6H3/t13-,14-,15+,17+,18?,19-,20?,22+,23-,24-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@](C3C([C@@]2(C[C@@H]1O)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)O)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