[(1S,3S,8S,9S,10S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID: 90682796
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| Compound Synonyms | CHEMBL3297828 |
|---|---|
| Topological Polar Surface Area | 106.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 755.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,3S,8S,9S,10S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XOQQMHWZRICZPV-XBCTYBCVSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.883 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.582 |
| Compound Name | [(1S,3S,8S,9S,10S,13R)-3-hydroxy-6,9,10-trimethyl-5-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-8-yl] 2-(hydroxymethyl)prop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1439428000000005 |
| Inchi | InChI=1S/C19H24O7/c1-9(7-20)15(21)24-14-13-11(3)16(22)26-19(13,23)8-18-12(25-18)6-5-10(2)17(14,18)4/h10,12,14,20,23H,1,5-8H2,2-4H3/t10-,12+,14+,17-,18+,19-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@]3([C@@]1([C@@H](C4=C(C(=O)O[C@]4(C3)O)C)OC(=O)C(=C)CO)C)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Sagitta (Plant) Rel Props:Source_db:cmaup_ingredients