[(1R,3S,4S,5S,6E,8R,10R,12S,13S,14S,15S)-8,10,12,15-tetraacetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadec-6-en-4-yl] benzoate
PubChem CID: 44567567
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| Compound Synonyms | CHEMBL507009 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3S,4S,5S,6E,8R,10R,12S,13S,14S,15S)-8,10,12,15-tetraacetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadec-6-en-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C35H46O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUFJHIRZJMZTIU-UGNKFOPQSA-N |
| Fcsp3 | 0.6285714285714286 |
| Logs | -4.571 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.907 |
| Compound Name | [(1R,3S,4S,5S,6E,8R,10R,12S,13S,14S,15S)-8,10,12,15-tetraacetyloxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadec-6-en-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.304 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 642.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.269922139130436 |
| Inchi | InChI=1S/C35H46O11/c1-18-15-26-29(45-33(40)25-13-11-10-12-14-25)19(2)17-35(26)31(43-23(6)38)20(3)30(46-35)32(44-24(7)39)34(8,9)28(42-22(5)37)16-27(18)41-21(4)36/h10-15,19-20,26-32H,16-17H2,1-9H3/b18-15+/t19-,20-,26-,27+,28+,29-,30-,31-,32+,35+/m0/s1 |
| Smiles | C[C@H]1C[C@]23[C@H]([C@H]1OC(=O)C4=CC=CC=C4)/C=C(/[C@@H](C[C@H](C([C@@H]([C@@H](O2)[C@@H]([C@@H]3OC(=O)C)C)OC(=O)C)(C)C)OC(=O)C)OC(=O)C)\C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Source_db:cmaup_ingredients