[(2R,4R,5R,6S,9R,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate
PubChem CID: 163091611
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | WKDBZTLJGGVOGW-YIZIATTNSA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Compound Name | [(2R,4R,5R,6S,9R,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 514.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 514.366 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 997.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 514.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,4R,5R,6S,9R,12S,13R,16S,18R)-16-hydroxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.793431400000002 |
| Inchi | InChI=1S/C32H50O5/c1-19(2)10-9-15-31(8)26-23(36-20(3)33)18-30(7)22-11-12-24-28(4,5)25(34)14-16-29(24,6)21(22)13-17-32(26,30)27(35)37-31/h11,19,21,23-26,34H,9-10,12-18H2,1-8H3/t21-,23-,24+,25+,26-,29-,30-,31+,32+/m1/s1 |
| Smiles | CC(C)CCC[C@]1([C@H]2[C@@H](C[C@]3([C@]2(CC[C@@H]4C3=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C(=O)O1)C)OC(=O)C)C |
| Xlogp | 6.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H50O5 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients