Blumeaene K, (rel)-
PubChem CID: 52936863
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| Compound Synonyms | Blumeaene K, (rel)-, CHEBI:67792, Q27136269 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 669.0 |
| 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] 2,3-dihydroxy-2-methylbutanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C20H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOZVKVJPJOEXOY-QSUDUBMPSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Blumeaene K, (rel)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.215 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 384.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9756078000000001 |
| Inchi | InChI=1S/C20H32O7/c1-10(2)13-9-14(27-17(23)18(5,24)12(4)21)19(6,25)20(26)8-7-11(3)15(20)16(13)22/h10,12-14,21,24-26H,7-9H2,1-6H3/t12?,13-,14-,18?,19+,20-/m0/s1 |
| Smiles | CC1=C2C(=O)[C@@H](C[C@@H]([C@@]([C@@]2(CC1)O)(C)O)OC(=O)C(C)(C(C)O)O)C(C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Blumea Balsamifera (Plant) Rel Props:Source_db:cmaup_ingredients