(1S,2S,3S,5S,8S,9S,11R,16S,18R)-16-ethoxy-3,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
PubChem CID: 46906464
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| Compound Synonyms | CHEMBL1165494 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,3S,5S,8S,9S,11R,16S,18R)-16-ethoxy-3,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YGEWOUKODMKTSV-ZWLHMAERSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.625 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.7 |
| Compound Name | (1S,2S,3S,5S,8S,9S,11R,16S,18R)-16-ethoxy-3,18-dihydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5479566000000013 |
| Inchi | InChI=1S/C22H32O5/c1-5-26-19-21-8-6-7-20(3,4)14(21)10-15(27-19)22-16(21)13(23)9-12(18(22)25)11(2)17(22)24/h12-16,18-19,23,25H,2,5-10H2,1,3-4H3/t12-,13-,14+,15-,16-,18+,19-,21-,22+/m0/s1 |
| Smiles | CCO[C@@H]1[C@@]23CCCC([C@H]2C[C@H](O1)[C@]45[C@H]3[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)(C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Rubescens (Plant) Rel Props:Source_db:cmaup_ingredients