Taxuspine Q
PubChem CID: 44566210
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| Compound Synonyms | Taxuspine Q, ((1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11-tetraacetyloxy-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-12-yl) (E)-2-methylbut-2-enoate, [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11-tetraacetyloxy-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (E)-2-methylbut-2-enoate, CHEMBL508695, 182219-53-0 |
|---|---|
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11-tetraacetyloxy-15-hydroxy-1-(2-hydroxypropan-2-yl)-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C36H52O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OZIMPKBLWPXMGY-UPIPKAODSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.72 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.144 |
| Compound Name | Taxuspine Q |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 692.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 692.341 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 692.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6537538000000005 |
| Inchi | InChI=1S/C36H52O13/c1-13-17(2)31(42)48-27-26-18(3)23(41)15-36(32(26,8)9,33(10,11)43)30(47-21(6)39)28-34(12,29(27)46-20(5)38)24(45-19(4)37)14-25-35(28,16-44-25)49-22(7)40/h13,23-25,27-30,41,43H,14-16H2,1-12H3/b17-13+/t23-,24-,25+,27+,28-,29-,30-,34+,35-,36+/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@H](C[C@@H]3[C@]([C@H]2[C@@H]([C@@]4(C[C@@H](C(=C1C4(C)C)C)O)C(C)(C)O)OC(=O)C)(CO3)OC(=O)C)OC(=O)C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all