[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,17S)-2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate
PubChem CID: 162918915
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,17S)-2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C24H29ClO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STNIKXNUVOXCEH-JUACDXSSSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -3.648 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.747 |
| Compound Name | [(1S,2S,3R,4R,7R,8S,10Z,12S,13S,17S)-2-acetyloxy-8-chloro-3,17-dihydroxy-4,13,17-trimethyl-9-methylidene-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-10,14-dien-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.15 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.15 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 496.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.501228000000001 |
| Inchi | InChI=1S/C24H29ClO9/c1-11-7-8-16(32-13(3)26)22(5)10-9-15(28)23(6,30)18(22)20(33-14(4)27)24(31)12(2)21(29)34-19(24)17(11)25/h7-10,12,16-20,30-31H,1H2,2-6H3/b8-7-/t12-,16-,17-,18+,19-,20-,22+,23+,24-/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@](C=CC(=O)[C@@]3(C)O)([C@H](/C=C\C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients