(4R,9S,10R,11R,12S,13S,16R)-4-(hydroxymethyl)-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-7-en-15-one
PubChem CID: 145951767
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| Compound Synonyms | CHEMBL4171093 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4R,9S,10R,11R,12S,13S,16R)-4-(hydroxymethyl)-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-7-en-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WUQCGHXBRGOKIA-FCKISDNHSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.245 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.77 |
| Compound Name | (4R,9S,10R,11R,12S,13S,16R)-4-(hydroxymethyl)-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadec-7-en-15-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.443234200000001 |
| Inchi | InChI=1S/C20H28O3/c1-11-4-3-5-19(10-21)6-7-20-12(2)8-15(23-18(20)22)14-9-13(11)16(19)17(14)20/h4,12-17,21H,3,5-10H2,1-2H3/t12-,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@@]5(CCC=C4C)CO)C(=O)O2 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients