[(1S,3aR,5S,6R,7S,7aR)-1-[(1R)-1-acetyloxyethyl]-6-(2-methylbutanoyloxy)-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-4-acetyloxy-3-methylpent-2-enoate
PubChem CID: 71717007
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| Compound Synonyms | CHEMBL2334778 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,3aR,5S,6R,7S,7aR)-1-[(1R)-1-acetyloxyethyl]-6-(2-methylbutanoyloxy)-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-4-acetyloxy-3-methylpent-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C30H42O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILFZQXKYSBPJNP-CVWPPZQISA-N |
| Fcsp3 | 0.7 |
| Logs | -3.339 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.989 |
| Compound Name | [(1S,3aR,5S,6R,7S,7aR)-1-[(1R)-1-acetyloxyethyl]-6-(2-methylbutanoyloxy)-4-methylidene-7-[(2S)-2-methyloxiran-2-yl]-2-oxo-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] (E)-4-acetyloxy-3-methylpent-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 562.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.275567200000002 |
| Inchi | InChI=1S/C30H42O10/c1-10-14(2)29(35)40-28-26(30(9)13-36-30)25-21(12-22(33)24(25)18(6)38-20(8)32)16(4)27(28)39-23(34)11-15(3)17(5)37-19(7)31/h11,14,17-18,21,24-28H,4,10,12-13H2,1-3,5-9H3/b15-11+/t14?,17?,18-,21+,24+,25+,26+,27+,28-,30-/m1/s1 |
| Smiles | CCC(C)C(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC(=O)[C@@H]2[C@@H](C)OC(=O)C)C(=C)[C@@H]1OC(=O)/C=C(\C)/C(C)OC(=O)C)[C@]3(CO3)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Songarica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all