[(1R,2S,4S,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] benzoate
PubChem CID: 73348879
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| Compound Synonyms | CHEMBL2385639 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 865.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,4S,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Is Pains | False |
| Molecular Formula | C27H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JIFJHBCUJIKSJP-ZMCGPPBGSA-N |
| Fcsp3 | 0.7037037037037037 |
| Rotatable Bond Count | 3.0 |
| Compound Name | [(1R,2S,4S,6S,9R,10R,11S,12S,13S,15R)-6,10,15-trihydroxy-1,5,5,9,13-pentamethyl-16-oxo-3-oxatetracyclo[7.7.0.02,4.011,15]hexadecan-12-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.246 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 472.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 472.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.586271835294119 |
| Inchi | InChI=1S/C27H36O7/c1-14-13-27(32)17(18(14)33-22(30)15-9-7-6-8-10-15)19(29)25(4)12-11-16(28)24(2,3)20-21(34-20)26(25,5)23(27)31/h6-10,14,16-21,28-29,32H,11-13H2,1-5H3/t14-,16-,17+,18-,19+,20+,21+,25-,26+,27+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(CC[C@@H](C([C@H]5[C@H]([C@@]4(C2=O)C)O5)(C)C)O)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Micractina (Plant) Rel Props:Source_db:cmaup_ingredients