[(2R,3R,4R,7S,10R,11R,14S)-2,3,10-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate
PubChem CID: 5315907
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| Compound Synonyms | C29H36O6 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 962.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,4R,7S,10R,11R,14S)-2,3,10-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C29H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BGSQKTDDWLSWQM-IRMWPHEQSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -4.745 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.305 |
| Compound Name | [(2R,3R,4R,7S,10R,11R,14S)-2,3,10-trihydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 480.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.566283342857144 |
| Inchi | InChI=1S/C29H36O6/c1-16-20(30)15-19-23(32)29-17(2)21(35-22(31)12-11-18-9-7-6-8-10-18)13-14-27(29,5)24(33)25(34)28(16,29)26(19,3)4/h6-12,16,19,21,23-25,32-34H,2,13-15H2,1,3-5H3/b12-11+/t16-,19+,21+,23-,24+,25+,27+,28?,29?/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)/C=C/C5=CC=CC=C5)C)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients