methyl (1R,2S,3R,6R,8S,13S,14R,15R,16S,17S)-3-benzoyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID: 10459979
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,13S,14R,15R,16S,17S)-3-benzoyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C28H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TUKVWIYSWDDKKX-JFVPGOINSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.381 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.969 |
| Compound Name | methyl (1R,2S,3R,6R,8S,13S,14R,15R,16S,17S)-3-benzoyloxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 542.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.686875553846155 |
| Inchi | InChI=1S/C28H30O11/c1-12-14-9-16-27-11-37-28(25(35)36-3,22(32)18(31)20(27)26(14,2)10-15(29)17(12)30)21(27)19(24(34)38-16)39-23(33)13-7-5-4-6-8-13/h4-8,14,16,18-22,30-32H,9-11H2,1-3H3/t14-,16-,18-,19-,20-,21-,22+,26+,27-,28+/m1/s1 |
| Smiles | CC1=C(C(=O)C[C@]2([C@@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C6=CC=CC=C6)(OC5)C(=O)OC)O)O)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients