[(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID: 44351436
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| Compound Synonyms | CHEMBL338319 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C49H50O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PCZGAGIIBAOCAI-UUGOILRDSA-N |
| Fcsp3 | 0.3265306122448979 |
| Logs | -6.008 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.757 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R)-2-acetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-9,10-bis[[(E)-3-phenylprop-2-enoyl]oxy]-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.345 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 782.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -9.443021172413793 |
| Inchi | InChI=1S/C49H50O9/c1-31-38(51)30-37-45(55-33(3)50)44-32(2)39(56-40(52)25-22-34-16-10-7-11-17-34)28-29-49(44,6)47(58-42(54)27-24-36-20-14-9-15-21-36)46(43(31)48(37,4)5)57-41(53)26-23-35-18-12-8-13-19-35/h7-27,37,39,44-47H,2,28-30H2,1,3-6H3/b25-22+,26-23+,27-24+/t37-,39-,44-,45+,46+,47-,49+/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)/C=C/C5=CC=CC=C5)OC(=O)/C=C/C6=CC=CC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients