Oxirapentyn D
PubChem CID: 139583270
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| Compound Synonyms | Oxirapentyn D, (1R,3R,6S,7R,9S,11S,12S,14R)-4,4,9-trimethyl-14-(3-methylbut-3-en-1-ynyl)-5,8,10,13-tetraoxatetracyclo[7.3.1.17,11.01,6]tetradecane-3,12,14-triol, (1R,3R,6S,7R,11S,12S,14R)-4,4,9-trimethyl-14-(3-methylbut-3-en-1-ynyl)-5,8,10,13-tetraoxatetracyclo(7.3.1.17,11.01,6)tetradecane-3,12,14-triol, (1R,3R,6S,7R,11S,12S,14R)-4,4,9-trimethyl-14-(3-methylbut-3-en-1-ynyl)-5,8,10,13-tetraoxatetracyclo[7.3.1.17,11.01,6]tetradecane-3,12,14-triol, (1R,3R,6S,7R,9S,11S,12S,14R)-4,4,9-trimethyl-14-(3-methylbut-3-en-1-ynyl)-5,8,10,13-tetraoxatetracyclo(7.3.1.17,11.01,6)tetradecane-3,12,14-triol, CHEBI:198113 |
|---|---|
| Topological Polar Surface Area | 97.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,3R,6S,7R,9S,11S,12S,14R)-4,4,9-trimethyl-14-(3-methylbut-3-en-1-ynyl)-5,8,10,13-tetraoxatetracyclo[7.3.1.17,11.01,6]tetradecane-3,12,14-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C18H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJQXSOWPXAGTAX-QTCMRCDBSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -3.752 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.751 |
| Compound Name | Oxirapentyn D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9176746000000002 |
| Inchi | InChI=1S/C18H24O7/c1-9(2)6-7-17(21)12-11(20)18-8-10(19)15(3,4)22-14(18)13(17)24-16(5,23-12)25-18/h10-14,19-21H,1,8H2,2-5H3/t10-,11+,12+,13-,14+,16+,17-,18-/m1/s1 |
| Smiles | CC(=C)C#C[C@]1([C@@H]2[C@@H]([C@]34C[C@H](C(O[C@H]3[C@H]1O[C@](O2)(O4)C)(C)C)O)O)O |
| Nring | 5.0 |
| 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