(1S,3R,4R,7R,8S,11R,12R,15S,16S,18R,19R,24R,25S,27S)-1,7,12,18,19-pentahydroxy-7,8,24,27-tetramethyl-2,5,9-trioxaheptacyclo[13.11.1.03,11.04,8.012,27.016,25.019,24]heptacos-21-ene-6,23-dione
PubChem CID: 162864795
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | (1S,3R,4R,7R,8S,11R,12R,15S,16S,18R,19R,24R,25S,27S)-1,7,12,18,19-pentahydroxy-7,8,24,27-tetramethyl-2,5,9-trioxaheptacyclo[13.11.1.03,11.04,8.012,27.016,25.019,24]heptacos-21-ene-6,23-dione |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C28H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEAAJBKYSLGTCI-DYJIEXQCSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.815 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.154 |
| Compound Name | (1S,3R,4R,7R,8S,11R,12R,15S,16S,18R,19R,24R,25S,27S)-1,7,12,18,19-pentahydroxy-7,8,24,27-tetramethyl-2,5,9-trioxaheptacyclo[13.11.1.03,11.04,8.012,27.016,25.019,24]heptacos-21-ene-6,23-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 534.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7198324000000027 |
| Inchi | InChI=1S/C28H38O10/c1-22-15-11-28(35)23(2)14(13(15)10-18(30)27(22,34)8-5-6-17(22)29)7-9-26(23,33)16-12-36-25(4)20(19(16)38-28)37-21(31)24(25,3)32/h5-6,13-16,18-20,30,32-35H,7-12H2,1-4H3/t13-,14-,15-,16+,18+,19+,20+,22-,23-,24-,25-,26+,27-,28-/m0/s1 |
| Smiles | C[C@]12[C@H]3CC[C@]1([C@@H]4CO[C@]5([C@@H]([C@@H]4O[C@]2(C[C@H]6[C@H]3C[C@H]([C@@]7([C@@]6(C(=O)C=CC7)C)O)O)O)OC(=O)[C@]5(C)O)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ledebouriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Source_db:cmaup_ingredients