[(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 15378565
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| Compound Synonyms | CHEMBL340254 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C35H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJCZSWXREVYNSG-LWXGZBIQSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.895 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.578 |
| Compound Name | [(1'R,2S,2'R,3'R,5'S,8'R,9'R,10'R)-2',9',10'-triacetyloxy-8',12',15',15'-tetramethyl-13'-oxospiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-5'-yl] (E)-3-phenylprop-2-enoate |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.627974866666668 |
| Inchi | InChI=1S/C35H42O10/c1-19-25(39)17-24-29(42-20(2)36)31-34(7,32(44-22(4)38)30(43-21(3)37)28(19)33(24,5)6)16-15-26(35(31)18-41-35)45-27(40)14-13-23-11-9-8-10-12-23/h8-14,24,26,29-32H,15-18H2,1-7H3/b14-13+/t24-,26-,29+,30+,31-,32-,34+,35-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@]4([C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)CO4)OC(=O)/C=C/C5=CC=CC=C5)C)OC(=O)C)OC(=O)C |
| 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