(1R,2R,8R,11R,12R,14R,16S,17S,19R)-16-(furan-3-yl)-19-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione
PubChem CID: 155533936
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| Compound Synonyms | CHEMBL4469748 |
|---|---|
| Topological Polar Surface Area | 89.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,8R,11R,12R,14R,16S,17S,19R)-16-(furan-3-yl)-19-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C26H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SKPFISJCCZFNCS-FTNKXZQNSA-N |
| Fcsp3 | 0.6923076923076923 |
| Logs | -4.396 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.291 |
| Compound Name | (1R,2R,8R,11R,12R,14R,16S,17S,19R)-16-(furan-3-yl)-19-hydroxy-2,7,7,11,17-pentamethyl-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-ene-5,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.315648200000001 |
| Inchi | InChI=1S/C26H32O6/c1-22(2)17-11-18(28)25(5)21(23(17,3)8-6-20(29)32-22)16(27)12-24(4)15(14-7-9-30-13-14)10-19-26(24,25)31-19/h6-9,13,15-17,19,21,27H,10-12H2,1-5H3/t15-,16+,17-,19+,21+,23-,24-,25+,26+/m0/s1 |
| Smiles | C[C@@]12C[C@H]([C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=COC=C6)C)(C)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients