Taxuspine E
PubChem CID: 5321747
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Taxuspine E, ((1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9-diacetyloxy-1,11,12,15-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate, (1R,2S,3R,4R,7S,9S,10R,11S,12S,15S)-4,9-Bis(acetyloxy)-1,11,12,15-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo(11.3.1.0,.0,)heptadec-13-en-2-yl benzoic acid, (1R,2S,3R,4R,7S,9S,10R,11S,12S,15S)-4,9-Bis(acetyloxy)-1,11,12,15-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.0,.0,]heptadec-13-en-2-yl benzoic acid, [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9-diacetyloxy-1,11,12,15-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, CHEMBL464306, 165074-73-7 |
|---|---|
| Topological Polar Surface Area | 169.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10R,11R,12R,15S)-4,9-diacetyloxy-1,11,12,15-tetrahydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C31H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCZNPMNCGXIWNH-UFJLMRSISA-N |
| Fcsp3 | 0.6451612903225806 |
| Logs | -3.756 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.43 |
| Compound Name | Taxuspine E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 588.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 588.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 588.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.479844285714288 |
| Inchi | InChI=1S/C31H40O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,25(36)23(35)22(15)28(31,4)5)20(40-16(2)32)12-21-30(24,14-39-21)42-17(3)33/h7-11,19-21,23-26,34-36,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,25-,26-,29+,30-,31+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)OC(=O)C)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients