Oxirapentyn B
PubChem CID: 139586491
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| Compound Synonyms | Oxirapentyn B, [(1S,3S,4S,5R,7S,8S,11R)-4-hydroxy-10,10-dimethyl-5-(3-methylbut-3-en-1-ynyl)-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecan-11-yl] acetate, ((1S,3S,4S,5R,7S,8S,11R)-4-hydroxy-10,10-dimethyl-5-(3-methylbut-3-en-1-ynyl)-2,6,9-trioxatetracyclo(6.4.0.01,3.05,7)dodecan-11-yl) acetate, (1S,3S,4S,5R,7S,8S,11R)-4-Hydroxy-10,10-dimethyl-5-(3-methylbut-3-en-1-yn-1-yl)-2,6,9-trioxatetracyclo(6.4.0.0,.0,)dodecan-11-yl acetic acid, (1S,3S,4S,5R,7S,8S,11R)-4-Hydroxy-10,10-dimethyl-5-(3-methylbut-3-en-1-yn-1-yl)-2,6,9-trioxatetracyclo[6.4.0.0,.0,]dodecan-11-yl acetic acid, CHEBI:223213 |
|---|---|
| Topological Polar Surface Area | 80.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 699.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,3S,4S,5R,7S,8S,11R)-4-hydroxy-10,10-dimethyl-5-(3-methylbut-3-en-1-ynyl)-2,6,9-trioxatetracyclo[6.4.0.01,3.05,7]dodecan-11-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C18H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGZXBCOMJPJROH-IDQSBKRMSA-N |
| Fcsp3 | 0.7222222222222222 |
| Logs | -3.969 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.326 |
| Compound Name | Oxirapentyn B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2787816 |
| Inchi | InChI=1S/C18H22O6/c1-9(2)6-7-17-12(20)13-18(23-13)8-11(21-10(3)19)16(4,5)22-15(18)14(17)24-17/h11-15,20H,1,8H2,2-5H3/t11-,12+,13+,14+,15+,17-,18+/m1/s1 |
| Smiles | CC(=C)C#C[C@@]12[C@H]([C@H]3[C@@]4(O3)C[C@H](C(O[C@H]4[C@@H]1O2)(C)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients