methyl (2R)-2-[(1R,2R,3R,4S,7R,8R,15S,17S,19S)-8-(furan-3-yl)-15,19-dihydroxy-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-hydroxyacetate
PubChem CID: 155566897
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4586361 |
|---|---|
| Topological Polar Surface Area | 136.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2R)-2-[(1R,2R,3R,4S,7R,8R,15S,17S,19S)-8-(furan-3-yl)-15,19-dihydroxy-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-hydroxyacetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C27H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFHAZLISHTYMPA-HXNQKSSNSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -3.724 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.121 |
| Compound Name | methyl (2R)-2-[(1R,2R,3R,4S,7R,8R,15S,17S,19S)-8-(furan-3-yl)-15,19-dihydroxy-1,3,7-trimethyl-10-oxo-9,16-dioxapentacyclo[13.3.1.03,17.04,13.07,12]nonadeca-11,13-dien-2-yl]-2-hydroxyacetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 500.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.481450577777779 |
| Inchi | InChI=1S/C27H32O9/c1-24-7-5-15-14(16(24)9-18(28)35-21(24)13-6-8-34-12-13)10-27(32)23(31)25(2)11-17(36-27)26(15,3)20(25)19(29)22(30)33-4/h6,8-10,12,15,17,19-21,23,29,31-32H,5,7,11H2,1-4H3/t15-,17-,19+,20+,21-,23-,24+,25+,26-,27-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3C(=C[C@]4([C@H]([C@@]5(C[C@@H]([C@]3([C@@H]5[C@H](C(=O)OC)O)C)O4)C)O)O)C1=CC(=O)O[C@H]2C6=COC=C6 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heynea Trijuga (Plant) Rel Props:Source_db:cmaup_ingredients