[(2S,3R,3aR,4R)-3,7-bis(acetyloxymethyl)-3-hydroxy-2-(3-methylbutanoyloxy)-2,3a,4,5-tetrahydroinden-4-yl] 3-acetyloxy-3-methylbutanoate
PubChem CID: 162827582
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,3R,3aR,4R)-3,7-bis(acetyloxymethyl)-3-hydroxy-2-(3-methylbutanoyloxy)-2,3a,4,5-tetrahydroinden-4-yl] 3-acetyloxy-3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C27H38O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VORDBQPOISFQQO-HINZLTGWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.053 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.73 |
| Compound Name | [(2S,3R,3aR,4R)-3,7-bis(acetyloxymethyl)-3-hydroxy-2-(3-methylbutanoyloxy)-2,3a,4,5-tetrahydroinden-4-yl] 3-acetyloxy-3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.241 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 538.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7532580000000024 |
| Inchi | InChI=1S/C27H38O11/c1-15(2)10-23(31)37-22-11-20-19(13-34-16(3)28)8-9-21(25(20)27(22,33)14-35-17(4)29)36-24(32)12-26(6,7)38-18(5)30/h8,11,15,21-22,25,33H,9-10,12-14H2,1-7H3/t21-,22+,25-,27-/m1/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@]1(COC(=O)C)O)[C@@H](CC=C2COC(=O)C)OC(=O)CC(C)(C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients