[(1R,2R,3S,4S,5S,7R,9S,10R,11R,13S)-2,7,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] (E)-3-phenylprop-2-enoate
PubChem CID: 73350454
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| Compound Synonyms | CHEMBL2385648 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3S,4S,5S,7R,9S,10R,11R,13S)-2,7,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C29H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZPRFHHPYSLMQTE-AWZHKKSRSA-N |
| Fcsp3 | 0.6551724137931034 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(1R,2R,3S,4S,5S,7R,9S,10R,11R,13S)-2,7,11-trihydroxy-1,5,9,12,12-pentamethyl-8-oxo-4-tetracyclo[7.6.0.03,7.010,13]pentadecanyl] (E)-3-phenylprop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.267 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 482.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.296982542857145 |
| Inchi | InChI=1S/C29H38O6/c1-16-15-29(34)21(22(16)35-19(30)12-11-17-9-7-6-8-10-17)24(32)27(4)14-13-18-20(23(31)26(18,2)3)28(27,5)25(29)33/h6-12,16,18,20-24,31-32,34H,13-15H2,1-5H3/b12-11+/t16-,18-,20-,21+,22-,23+,24+,27-,28+,29+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@H]([C@@]4(CC[C@H]5[C@H]([C@@]4(C2=O)C)[C@H](C5(C)C)O)C)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients