(4S,7R,9S,10R,11R,12S,13S,16R)-7-hydroxy-4-(hydroxymethyl)-16-methyl-8-methylidene-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadecan-15-one
PubChem CID: 145960239
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| Compound Synonyms | CHEMBL4163174 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S,7R,9S,10R,11R,12S,13S,16R)-7-hydroxy-4-(hydroxymethyl)-16-methyl-8-methylidene-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AVNWGGNJKGTWGP-SUQSCFFWSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.15 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.568 |
| Compound Name | (4S,7R,9S,10R,11R,12S,13S,16R)-7-hydroxy-4-(hydroxymethyl)-16-methyl-8-methylidene-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadecan-15-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.874628 |
| Inchi | InChI=1S/C20H28O4/c1-10-7-15-13-8-12-11(2)14(22)3-4-19(9-21)5-6-20(10,18(23)24-15)17(13)16(12)19/h10,12-17,21-22H,2-9H2,1H3/t10-,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@@]5(CC[C@H](C4=C)O)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