3-acetyleriocasin C, (rel)-
PubChem CID: 50901034
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| Compound Synonyms | 3-acetyleriocasin C, (rel)-, CHEBI:70359, 3-acetyleriocasin C, CHEMBL1641889, Q27138699 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,4aS,4bR,7R,8aR,10S,10aS)-2-acetyloxy-10-hydroxy-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 | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LKBMNVLYWWORRA-QLKQUVKYSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.612 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.129 |
| Compound Name | 3-acetyleriocasin C, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.760479800000001 |
| Inchi | InChI=1S/C24H34O7/c1-13(11-25)16-6-7-18-17(10-16)20(28)21(29)22-23(18,4)9-8-19(31-15(3)27)24(22,5)12-30-14(2)26/h11,16-19,21-22,29H,1,6-10,12H2,2-5H3/t16-,17-,18-,19+,21-,22+,23+,24-/m1/s1 |
| Smiles | CC(=O)OC[C@@]1([C@H](CC[C@@]2([C@@H]1[C@@H](C(=O)[C@H]3[C@H]2CC[C@H](C3)C(=C)C=O)O)C)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