Blumeaene L
PubChem CID: 52936971
Connections displayed (default: 10).
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| Compound Synonyms | Blumeaene L, CHEBI:67793, Q27136270 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aS,4R,5S,7S)-3a,4-dihydroxy-1,4-dimethyl-8-oxo-7-propan-2-yl-3,5,6,7-tetrahydro-2H-azulen-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LUYQEWSARXYGQZ-CLROSIBMSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -6.694 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.18 |
| Compound Name | Blumeaene L |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 310.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 310.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 310.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.076718 |
| Inchi | InChI=1S/C17H26O5/c1-9(2)12-8-13(22-11(4)18)16(5,20)17(21)7-6-10(3)14(17)15(12)19/h9,12-13,20-21H,6-8H2,1-5H3/t12-,13-,16+,17-/m0/s1 |
| Smiles | CC1=C2C(=O)[C@@H](C[C@@H]([C@@]([C@@]2(CC1)O)(C)O)OC(=O)C)C(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients