[(1R,2R,8S,9R,10S,11S,12R,14R,16S,17S,19R)-10-acetyloxy-16-(furan-3-yl)-19-hydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-en-9-yl] acetate
PubChem CID: 155545416
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4548503 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2R,8S,9R,10S,11S,12R,14R,16S,17S,19R)-10-acetyloxy-16-(furan-3-yl)-19-hydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-en-9-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C30H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTUCZHDOBOFRJX-HMTGTESLSA-N |
| Fcsp3 | 0.7 |
| Logs | -3.922 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.797 |
| Compound Name | [(1R,2R,8S,9R,10S,11S,12R,14R,16S,17S,19R)-10-acetyloxy-16-(furan-3-yl)-19-hydroxy-2,7,7,11,17-pentamethyl-5-oxo-6,13-dioxapentacyclo[9.8.0.02,8.012,14.012,17]nonadec-3-en-9-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 542.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 542.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 542.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.972546794871797 |
| Inchi | InChI=1S/C30H38O9/c1-15(31)36-22-24-26(3,4)39-21(34)8-10-27(24,5)23-19(33)13-28(6)18(17-9-11-35-14-17)12-20-30(28,38-20)29(23,7)25(22)37-16(2)32/h8-11,14,18-20,22-25,33H,12-13H2,1-7H3/t18-,19+,20+,22+,23+,24-,25+,27+,28-,29-,30+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]2[C@](C=CC(=O)OC2(C)C)([C@H]3[C@@H](C[C@]4([C@@H](C[C@@H]5[C@@]4([C@@]3([C@@H]1OC(=O)C)C)O5)C6=COC=C6)C)O)C |
| 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