[(1S,2S,5R,7R,8S,10S,11R,13R)-7-acetyloxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate
PubChem CID: 101677688
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| Topological Polar Surface Area | 96.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,5R,7R,8S,10S,11R,13R)-7-acetyloxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C24H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WBZYGUIOMZWQMI-HXLAKZHKSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.252 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.085 |
| Compound Name | [(1S,2S,5R,7R,8S,10S,11R,13R)-7-acetyloxy-12,12-dimethyl-6-methylidene-9,16-dioxo-14-oxapentacyclo[11.2.2.15,8.01,11.02,8]octadecan-10-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 430.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.190081400000002 |
| Inchi | InChI=1S/C24H30O7/c1-11-14-6-7-15-23(9-14,21(11)31-13(3)26)20(28)18(30-12(2)25)19-22(4,5)17-8-16(27)24(15,19)10-29-17/h14-15,17-19,21H,1,6-10H2,2-5H3/t14-,15-,17-,18+,19-,21-,23-,24-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@]3(CO[C@@H](C2(C)C)CC3=O)[C@@H]4CC[C@@H]5C[C@@]4(C1=O)[C@@H](C5=C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Eriocalyx (Plant) Rel Props:Source_db:cmaup_ingredients