[(1S,4R,5S,8R,9R,12S,13R,14R,18S)-5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate
PubChem CID: 101306864
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| Compound Synonyms | CHEMBL4761525 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4R,5S,8R,9R,12S,13R,14R,18S)-5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C28H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRDZJCCZVWCHID-WAJAMXMFSA-N |
| Fcsp3 | 0.7857142857142857 |
| Logs | -4.406 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.991 |
| Compound Name | [(1S,4R,5S,8R,9R,12S,13R,14R,18S)-5-hydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 500.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5572789333333357 |
| Inchi | InChI=1S/C28H36O8/c1-16(29)33-15-27-20-6-9-24(2)19(17-4-5-23(30)32-14-17)8-11-28(24,31)21(20)7-10-26(27)13-18-12-22(27)35-25(3,34-18)36-26/h4-5,14,18-22,31H,6-13,15H2,1-3H3/t18-,19+,20-,21+,22+,24+,25?,26-,27-,28-/m0/s1 |
| Smiles | CC(=O)OC[C@@]12[C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@]15C[C@@H]6C[C@H]2OC(O6)(O5)C)O)C7=COC(=O)C=C7)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients