[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17R)-2-acetyloxy-8-chloro-3,16-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
PubChem CID: 23426428
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 912.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17R)-2-acetyloxy-8-chloro-3,16-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C24H31ClO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MPASIZKJSCYVKP-XNCWFYBWSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.437 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.786 |
| Compound Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,16R,17R)-2-acetyloxy-8-chloro-3,16-dihydroxy-4,13,17-trimethyl-9-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 482.171 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.171 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 482.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9752334000000014 |
| Inchi | InChI=1S/C24H31ClO8/c1-11-7-8-17(31-14(4)26)23(6)10-9-16(28)12(2)18(23)20(32-15(5)27)24(30)13(3)22(29)33-21(24)19(11)25/h7-10,12-13,16-21,28,30H,1H2,2-6H3/b8-7-/t12-,13-,16+,17-,18+,19-,20-,21-,23+,24+/m0/s1 |
| Smiles | C[C@H]1[C@@H](C=C[C@]2([C@H]1[C@@H]([C@@]3([C@H](C(=O)O[C@H]3[C@H](C(=C)/C=C\[C@@H]2OC(=O)C)Cl)C)O)OC(=O)C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients