1-hydroxy taxuspine C
PubChem CID: 15923424
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 1-hydroxy taxuspine C, CHEMBL502917 |
|---|---|
| Topological Polar Surface Area | 143.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2R,3R,4R,7S,9R,10S,11S,14S)-2,3,10-triacetyloxy-11-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C35H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XQLJYGLHZIUECS-GLESJUERSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.967 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.515 |
| Compound Name | 1-hydroxy taxuspine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 622.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 622.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 622.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.438974866666668 |
| Inchi | InChI=1S/C35H42O10/c1-19-25(39)18-33(41)30(44-23(5)38)35-20(2)26(45-27(40)15-14-24-12-10-9-11-13-24)16-17-32(35,8)28(42-21(3)36)29(43-22(4)37)34(19,35)31(33,6)7/h9-15,19,26,28-30,41H,2,16-18H2,1,3-8H3/b15-14+/t19-,26+,28+,29+,30-,32+,33-,34-,35-/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@]2([C@H]([C@@]34[C@@]1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients