[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate
PubChem CID: 10747517
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| Compound Synonyms | CHEMBL339538 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C45H46O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KURXDGPSTHUACW-OLZAGMJFSA-N |
| Fcsp3 | 0.3555555555555555 |
| Logs | -4.843 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.614 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-9-benzoyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-[(E)-3-phenylprop-2-enoyl]oxy-10-tricyclo[9.3.1.03,8]pentadec-11-enyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 730.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 730.314 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 730.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.733661466666666 |
| Inchi | InChI=1S/C45H46O9/c1-27-34(47)26-33-39(51-29(3)46)38-28(2)35(52-36(48)23-22-30-16-10-7-11-17-30)24-25-45(38,6)41(54-43(50)32-20-14-9-15-21-32)40(37(27)44(33,4)5)53-42(49)31-18-12-8-13-19-31/h7-23,33,35,38-41H,2,24-26H2,1,3-6H3/b23-22+/t33-,35-,38-,39+,40+,41-,45+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)/C=C/C4=CC=CC=C4)C)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients