3-acetyltrichorabdal C
PubChem CID: 70698207
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| Compound Synonyms | 3-acetyltrichorabdal C, CHEBI:70382, Q27138721 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,1'R,2'S,5R,6S,6'S,9R)-4-acetyl-2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl]methyl acetate |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Is Pains | False |
| Molecular Formula | C24H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CMMQSPXUURNCEY-NIXAFCJBSA-N |
| Fcsp3 | 0.7083333333333334 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 3-acetyltrichorabdal C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.194 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 446.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.141375200000002 |
| Inchi | InChI=1S/C24H30O8/c1-12-15-5-6-16-23(20(13(2)26)32-21(30)24(16,9-15)19(12)29)8-7-18(28)22(4,17(23)10-25)11-31-14(3)27/h10,15-18,20,28H,1,5-9,11H2,2-4H3/t15-,16+,17-,18+,20?,22+,23-,24+/m1/s1 |
| Smiles | CC(=O)C1[C@]2(CC[C@@H]([C@@]([C@H]2C=O)(C)COC(=O)C)O)[C@@H]3CC[C@@H]4C[C@]3(C(=O)C4=C)C(=O)O1 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients