3beta-Acetoxyeriocasin D
PubChem CID: 50901035
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| Compound Synonyms | 3beta-Acetoxyeriocasin D, CHEBI:70360, CHEMBL1641876, Q27138700 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,4S,4aS,4bR,7R,8aR,10S,10aS)-2-acetyloxy-4,10-dihydroxy-1,4a-dimethyl-9-oxo-7-(3-oxoprop-1-en-2-yl)-3,4,4b,5,6,7,8,8a,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MTEJSIXALGJBGG-JWWKOUDBSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.304 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.754 |
| Compound Name | 3beta-Acetoxyeriocasin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2485736000000007 |
| Inchi | InChI=1S/C24H34O8/c1-12(10-25)15-6-7-17-16(8-15)20(29)21(30)22-23(4,11-31-13(2)26)19(32-14(3)27)9-18(28)24(17,22)5/h10,15-19,21-22,28,30H,1,6-9,11H2,2-5H3/t15-,16-,17-,18+,19+,21-,22-,23-,24-/m1/s1 |
| Smiles | CC(=O)OC[C@@]1([C@H](C[C@@H]([C@@]2([C@@H]1[C@@H](C(=O)[C@H]3[C@H]2CC[C@H](C3)C(=C)C=O)O)C)O)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all