Methyl 3-O-acetylechinocystate
PubChem CID: 11800316
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| Compound Synonyms | Methyl 3-O-acetylechinocystate, CHEMBL507421 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-acetyloxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C33H52O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZTSALAWVKNRKH-YTGDWNJJSA-N |
| Fcsp3 | 0.8787878787878788 |
| Logs | -5.797 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.871 |
| Compound Name | Methyl 3-O-acetylechinocystate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.381 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.381 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 528.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.755798800000002 |
| Inchi | InChI=1S/C33H52O5/c1-20(34)38-26-13-14-30(6)23(29(26,4)5)12-15-31(7)24(30)11-10-21-22-18-28(2,3)16-17-33(22,27(36)37-9)25(35)19-32(21,31)8/h10,22-26,35H,11-19H2,1-9H3/t22-,23+,24-,25-,26+,30+,31-,32-,33-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)OC)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gleditsia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients