[(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5,6-triacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 5321754
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| Compound Synonyms | CHEMBL128730 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5,6-triacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C35H44O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKUSQQKRXOHDJQ-ZWCBWACKSA-N |
| Fcsp3 | 0.5428571428571428 |
| Logs | -4.504 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.664 |
| Compound Name | [(2S,4R,5R,5aS,6S,8S,9aR,10aS)-2,5,6-triacetyloxy-4-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2,4,5,6,7,8,9a,10-octahydro-1H-benzo[f]azulen-8-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.293 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 624.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.793274066666668 |
| Inchi | InChI=1S/C35H44O10/c1-19-25-17-35(33(6,7)41)18-27(42-21(3)36)20(2)30(35)31(40)32(44-23(5)38)34(25,8)28(43-22(4)37)16-26(19)45-29(39)15-14-24-12-10-9-11-13-24/h9-15,25-28,31-32,40-41H,1,16-18H2,2-8H3/b15-14+/t25-,26+,27+,28+,31-,32+,34+,35+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3C[C@@]2(C[C@@H]1OC(=O)C)C(C)(C)O)OC(=O)/C=C/C4=CC=CC=C4)OC(=O)C)C)OC(=O)C)O |
| 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