13-Acetoxyloukacinol A
PubChem CID: 10567834
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| Compound Synonyms | 13-Acetoxyloukacinol A, ((1R,6R,7S,8R,10R,11R)-8-hydroxy-3,6,7-trimethyl-4-oxo-12,13-dioxatetracyclo(8.2.1.01,6.07,11)tridec-2-en-11-yl)methyl acetate, [(1R,6R,7S,8R,10R,11R)-8-hydroxy-3,6,7-trimethyl-4-oxo-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-11-yl]methyl acetate, CHEMBL481448 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,6R,7S,8R,10R,11R)-8-hydroxy-3,6,7-trimethyl-4-oxo-12,13-dioxatetracyclo[8.2.1.01,6.07,11]tridec-2-en-11-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RKLCSLYSBLMPLN-HDKMNVHJSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.982 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.355 |
| Compound Name | 13-Acetoxyloukacinol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8359134000000004 |
| Inchi | InChI=1S/C17H22O6/c1-9-6-17-14(3,7-11(9)19)15(4)12(20)5-13(22-17)16(15,23-17)8-21-10(2)18/h6,12-13,20H,5,7-8H2,1-4H3/t12-,13-,14-,15-,16-,17-/m1/s1 |
| Smiles | CC1=C[C@]23[C@](CC1=O)([C@]4([C@@H](C[C@H]([C@]4(O2)COC(=O)C)O3)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Floribunda (Plant) Rel Props:Source_db:cmaup_ingredients