Taxchinin B
PubChem CID: 9987911
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| Compound Synonyms | Taxchinin B, ((1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-((E)-3-phenylprop-2-enoyl)oxy-14-oxatetracyclo(8.6.0.03,7.013,16)hexadec-6-en-8-yl) benzoate, (1S,2R,3R,5R,8S,9R,10R,11R,13S,16R)-2,9,11,16-Tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-(((2E)-3-phenylprop-2-enoyl)oxy)-14-oxatetracyclo(8.6.0.0,.0,)hexadec-6-en-8-yl benzoic acid, (1S,2R,3R,5R,8S,9R,10R,11R,13S,16R)-2,9,11,16-Tetrakis(acetyloxy)-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}-14-oxatetracyclo[8.6.0.0,.0,]hexadec-6-en-8-yl benzoic acid, [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate, CHEMBL338242, 152110-13-9 |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,3S,5S,8R,9R,10S,11S,13R,16S)-2,9,11,16-tetraacetyloxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-5-[(E)-3-phenylprop-2-enoyl]oxy-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-8-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C44H50O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDOYUNMEWKKPNW-VGCGTIBDSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.943 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.503 |
| Compound Name | Taxchinin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 802.32 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 802.32 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 802.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.447497448275864 |
| Inchi | InChI=1S/C44H50O14/c1-24-31(56-34(49)20-19-29-15-11-9-12-16-29)22-43(41(6,7)51)35(24)36(57-40(50)30-17-13-10-14-18-30)38(54-26(3)46)42(8)32(53-25(2)45)21-33-44(23-52-33,58-28(5)48)37(42)39(43)55-27(4)47/h9-20,31-33,36-39,51H,21-23H2,1-8H3/b20-19+/t31-,32-,33+,36+,37-,38-,39-,42+,43-,44-/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]1OC(=O)/C=C/C5=CC=CC=C5)C(C)(C)O)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients