[(1S,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate
PubChem CID: 5315894
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C31H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NGQXSOASEIXLIY-WDWXCWQWSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -4.355 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.668 |
| Compound Name | [(1S,2S,3R,5S,8R,9R,10R)-10-acetyloxy-1,2,9-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.3274955538461555 |
| Inchi | InChI=1S/C31H38O8/c1-17-21(33)16-31(37)27(35)25-18(2)22(39-23(34)13-12-20-10-8-7-9-11-20)14-15-30(25,6)28(36)26(38-19(3)32)24(17)29(31,4)5/h7-13,22,25-28,35-37H,2,14-16H2,1,3-6H3/b13-12+/t22-,25-,26+,27-,28-,30+,31+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)/C=C/C4=CC=CC=C4)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients