Longipedlactone K
PubChem CID: 44628110
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| Compound Synonyms | Longipedlactone K, CHEMBL1077064 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,3S,5S,8R,9S,11R,12R,17R,21R)-21-hydroxy-8,13,13-trimethyl-4-methylidene-5-[(1R)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-15-oxo-14,18,19-trioxapentacyclo[10.7.2.01,9.03,8.017,21]henicosan-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C32H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSSPOOYIFPEICN-UBPUADAZSA-N |
| Fcsp3 | 0.78125 |
| Logs | -4.656 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.229 |
| Compound Name | Longipedlactone K |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 572.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7286090000000005 |
| Inchi | InChI=1S/C32H44O9/c1-16-8-9-22(38-28(16)35)18(3)20-10-11-30(7)21(17(20)2)14-31-15-32(36)25(40-41-31)13-26(34)39-29(5,6)27(32)23(12-24(30)31)37-19(4)33/h8,18,20-25,27,36H,2,9-15H2,1,3-7H3/t18-,20-,21+,22-,23-,24+,25-,27+,30-,31-,32+/m1/s1 |
| Smiles | CC1=CC[C@@H](OC1=O)[C@H](C)[C@@H]2CC[C@]3([C@@H]4C[C@H]([C@@H]5[C@@]6(C[C@@]4(C[C@H]3C2=C)OO[C@@H]6CC(=O)OC5(C)C)O)OC(=O)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Ananosma (Plant) Rel Props:Source_db:cmaup_ingredients