[(1R,2R,3R,4S,5S,7R,9S,10R,11R,13S)-2,4-dihydroxy-11-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] (E)-3-phenylprop-2-enoate
PubChem CID: 73348883
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2385649 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | QCKPTJDZJCTEOL-WBJMDTBKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11R,13S)-2,4-dihydroxy-11-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.282 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 936.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 496.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,10R,11R,13S)-2,4-dihydroxy-11-methoxy-1,5,9,12,12-pentamethyl-8-oxo-7-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -5.654626133333334 |
| Inchi | InChI=1S/C30H40O6/c1-17-16-30(36-20(31)13-12-18-10-8-7-9-11-18)22(23(17)32)24(33)28(4)15-14-19-21(29(28,5)26(30)34)25(35-6)27(19,2)3/h7-13,17,19,21-25,32-33H,14-16H2,1-6H3/b13-12+/t17-,19-,21-,22+,23-,24+,25+,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H]([C@@]3(CC[C@H]4[C@H]([C@@]3(C2=O)C)[C@H](C4(C)C)OC)C)O)OC(=O)/C=C/C5=CC=CC=C5 |
| Xlogp | 4.7 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C30H40O6 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients