[(1R,2R,3R,5S,7S,8S,9R,10R)-10-acetyloxy-2,7,9-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: 11800545
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| Compound Synonyms | CHEMBL39085 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3R,5S,7S,8S,9R,10R)-10-acetyloxy-2,7,9-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 | LACLKGVXIBAENI-UDMFJDJZSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -4.667 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.068 |
| Compound Name | [(1R,2R,3R,5S,7S,8S,9R,10R)-10-acetyloxy-2,7,9-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 | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.377895553846155 |
| Inchi | InChI=1S/C31H38O8/c1-16-21(33)14-20-27(36)25-17(2)22(39-24(35)13-12-19-10-8-7-9-11-19)15-23(34)31(25,6)29(37)28(38-18(3)32)26(16)30(20,4)5/h7-13,20,22-23,25,27-29,34,36-37H,2,14-15H2,1,3-6H3/b13-12+/t20-,22-,23-,25-,27+,28+,29-,31+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)O)OC(=O)/C=C/C4=CC=CC=C4)O)C)O)OC(=O)C |
| 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