(4S,7R,10S,11R,12R,13S,14S,17R)-9,17-dimethyl-6,15-dioxahexacyclo[12.2.2.14,7.110,13.01,12.04,11]icos-8-en-16-one
PubChem CID: 145972689
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| Compound Synonyms | CHEMBL4176842 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 639.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S,7R,10S,11R,12R,13S,14S,17R)-9,17-dimethyl-6,15-dioxahexacyclo[12.2.2.14,7.110,13.01,12.04,11]icos-8-en-16-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZTKHDGDDBLJFDW-XGTSAAKWSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.678 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.347 |
| Compound Name | (4S,7R,10S,11R,12R,13S,14S,17R)-9,17-dimethyl-6,15-dioxahexacyclo[12.2.2.14,7.110,13.01,12.04,11]icos-8-en-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.427435000000001 |
| Inchi | InChI=1S/C20H26O3/c1-10-5-12-8-19(9-22-12)3-4-20-11(2)6-15(23-18(20)21)14-7-13(10)16(19)17(14)20/h5,11-17H,3-4,6-9H2,1-2H3/t11-,12+,13-,14-,15+,16-,17+,19-,20?/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]3C[C@H]4[C@@H]5[C@H]3C1(CC[C@]56C[C@H](C=C4C)OC6)C(=O)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients