(11S,12S,13S,15R,19S)-12-hydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione
PubChem CID: 145957606
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| Compound Synonyms | CHEMBL4159411 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 848.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (11S,12S,13S,15R,19S)-12-hydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Molecular Formula | C19H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEWOMXWUJQODIA-NLYSSMCFSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.929 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.369 |
| Compound Name | (11S,12S,13S,15R,19S)-12-hydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.0631909333333334 |
| Inchi | InChI=1S/C19H18O5/c1-7-5-10(20)6-9-3-4-18-8(2)13-16(24-17(18)21)19(22)14(18)12(9)11(7)15(19)23-13/h5-6,8,13-16,22H,3-4H2,1-2H3/t8-,13-,14+,15+,16?,18?,19+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2C3[C@@]4([C@@H]5C1(CCC6=CC(=O)C=C(C(=C56)[C@@H]4O2)C)C(=O)O3)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients