Heptemerone B
PubChem CID: 11235458
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| Compound Synonyms | Heptemerone B, [(1R,2S,4R,5R,6R,9R,12S)-4-Acetyloxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-12-yl] acetate, ((1R,2S,4R,5R,6R,9R,12S)-4-acetyloxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo(7.6.1.02,6.013,16)hexadec-13(16)-en-12-yl) acetate, (1R,2S,4R,5R,6R,9R,12S)-4-(Acetyloxy)-6,9-dimethyl-3-oxo-5-(propan-2-yl)-15-oxatetracyclo(7.6.1.0,.0,)hexadec-13(16)-en-12-yl acetic acid, (1R,2S,4R,5R,6R,9R,12S)-4-(Acetyloxy)-6,9-dimethyl-3-oxo-5-(propan-2-yl)-15-oxatetracyclo[7.6.1.0,.0,]hexadec-13(16)-en-12-yl acetic acid, CHEBI:209234 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 813.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,4R,5R,6R,9R,12S)-4-acetyloxy-6,9-dimethyl-3-oxo-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-12-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WMVJIPZZKUYCOU-DREMNZCRSA-N |
| Fcsp3 | 0.7916666666666666 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Heptemerone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9066860000000014 |
| Inchi | InChI=1S/C24H34O6/c1-12(2)17-22(30-14(4)26)20(27)19-21-18-15(11-28-21)16(29-13(3)25)7-8-23(18,5)9-10-24(17,19)6/h12,16-17,19,21-22H,7-11H2,1-6H3/t16-,17-,19+,21-,22+,23-,24+/m0/s1 |
| Smiles | CC(C)[C@H]1[C@H](C(=O)[C@H]2[C@@]1(CC[C@@]3(CC[C@@H](C4=C3[C@@H]2OC4)OC(=O)C)C)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ulmus Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients