Amarolide 11-acetate
PubChem CID: 460540
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| Compound Synonyms | Amarolide 11-acetate, 11-Acetylamarolide, UNII-29TT56AOHN, 29TT56AOHN, 29913-88-0, Picrasane-1,12,16-trione, 11-(acetyloxy)-2-hydroxy-, (2alpha,11alpha)-, Phenanthro(10,1-bc)pyran-2,5,11(1H,3H,4H)-trione, 3aalpha,6aalpha,7,7abeta,8,9,10,11a,11bbeta,11c-decahydro-1beta,10beta-dihydroxy-3beta,8beta,11aalpha,11calpha-tetramethyl-, 1-acetate, PICRASANE-1,12,16-TRIONE, 11-(ACETYLOXY)-2-HYDROXY-, (2.ALPHA.,11.ALPHA.)-, PHENANTHRO(10,1-BC)PYRAN-2,5,11(1H,3H,4H)-TRIONE, 3A.ALPHA.,6A.ALPHA.,7,7A.BETA.,8,9,10,11A,11B.BETA.,11C-DECAHYDRO-1.BETA.,10.BETA.-DIHYDROXY-3.BETA.,8.BETA.,11A.ALPHA.,11C.ALPHA.-TETRAMETHYL-, 1-ACETATE, Amarolide 11-acetic acid, CHEMBL2314660, (hydroxy-tetramethyl-trioxo-[?]yl) acetate, Q27254440 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | HTUPNZUADSZJNJ-WGRRCHGUSA-N |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Compound Name | Amarolide 11-acetate |
| Exact Mass | 406.199 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 406.199 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.5 |
| Database Name | npass_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Uniprot Id | n.a. |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,4S,6R,7S,9R,13S,14R,16S,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11,15-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl] acetate |
| Total Atom Stereocenter Count | 10.0 |
| Nih Violation | False |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C22H30O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)17(26)18(19(21)22)28-11(3)23/h9-10,12-15,18-19,24H,6-8H2,1-5H3/t9-,10-,12+,13+,14+,15-,18-,19+,21-,22+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H](C(=O)[C@@H]([C@@H]4CC(=O)O3)C)OC(=O)C)C)C)O |
| Xlogp | 1.9 |
| Is Pains | False |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H30O7 |
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FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
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