Latilagascene F
PubChem CID: 44588922
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| Compound Synonyms | latilagascene F, ((1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo(11.3.0.02,4.07,9)hexadec-10-en-13-yl) benzoate, [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate, CHEMBL519354, 919521-89-4 |
|---|---|
| Topological Polar Surface Area | 76.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,4R,7S,9R,10E,13R,15S,16S)-16-hydroxy-4,8,8,11,15-pentamethyl-12-oxo-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-10-en-13-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Is Pains | False |
| Molecular Formula | C27H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PUMUUUQEIUDTCS-WMBVEYRISA-N |
| Fcsp3 | 0.6296296296296297 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Latilagascene F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 438.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 438.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 438.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.429346800000001 |
| Inchi | InChI=1S/C27H34O5/c1-15-13-19-18(25(19,3)4)11-12-26(5)23(31-26)20-21(28)16(2)14-27(20,22(15)29)32-24(30)17-9-7-6-8-10-17/h6-10,13,16,18-21,23,28H,11-12,14H2,1-5H3/b15-13+/t16-,18-,19+,20+,21-,23+,26+,27+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1O)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\C)C)OC(=O)C5=CC=CC=C5 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients