[(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] (E)-3-phenylprop-2-enoate
PubChem CID: 73348881
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| Compound Synonyms | CHEMBL2385645 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 951.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C31H42O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XVNRBRPKDLUHBD-NBVFPQDOSA-N |
| Fcsp3 | 0.6774193548387096 |
| Rotatable Bond Count | 6.0 |
| Compound Name | [(1R,2R,3S,4S,5S,7R,9R,10R,11R,13S)-10-ethoxy-2,7-dihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.011,13]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.298 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 510.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 510.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.905360200000001 |
| Inchi | InChI=1S/C31H42O6/c1-7-36-26-22-20(28(22,3)4)15-16-29(5)25(33)23-24(18(2)17-31(23,35)27(34)30(26,29)6)37-21(32)14-13-19-11-9-8-10-12-19/h8-14,18,20,22-26,33,35H,7,15-17H2,1-6H3/b14-13+/t18-,20-,22-,23+,24-,25+,26+,29-,30+,31+/m0/s1 |
| Smiles | CCO[C@@H]1[C@@H]2[C@@H](C2(C)C)CC[C@@]3([C@]1(C(=O)[C@]4(C[C@@H]([C@@H]([C@@H]4[C@H]3O)OC(=O)/C=C/C5=CC=CC=C5)C)O)C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients