Leucosesterterpenone
PubChem CID: 11178395
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Leucosesterterpenone, CHEBI:66572, (4R,5S)-4-hydroxy-2-methyl-5-{(2S)-2-methyl-3-oxo-3-[(4aR,5S,5aS,6R,8aS,9R,9aR)-4a,5,9a-trihydroxy-3,6,9-trimethyl-2,4a,5,5a,6,7,8,8a,9,9a-decahydrocyclopenta[g]chromen-5-yl]propyl}cyclopent-2-en-1-one, (4R,5S)-5-[(2S)-3-[(4aR,5S,5aS,6R,8aS,9R,9aR)-4a,5,9a-trihydroxy-3,6,9-trimethyl-5a,6,7,8,8a,9-hexahydro-2H-cyclopenta[g]chromen-5-yl]-2-methyl-3-oxopropyl]-4-hydroxy-2-methylcyclopent-2-en-1-one, (4R,5S)-4-hydroxy-2-methyl-5-((2S)-2-methyl-3-oxo-3-((4aR,5S,5aS,6R,8aS,9R,9aR)-4a,5,9a-trihydroxy-3,6,9-trimethyl-2,4a,5,5a,6,7,8,8a,9,9a-decahydrocyclopenta(g)chromen-5-yl)propyl)cyclopent-2-en-1-one, (4R,5S)-5-((2S)-3-((4aR,5S,5aS,6R,8aS,9R,9aR)-4a,5,9a-trihydroxy-3,6,9-trimethyl-5a,6,7,8,8a,9-hexahydro-2H-cyclopenta(g)chromen-5-yl)-2-methyl-3-oxopropyl)-4-hydroxy-2-methylcyclopent-2-en-1-one, Q27135186 |
|---|---|
| Topological Polar Surface Area | 124.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 893.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4R,5S)-5-[(2S)-3-[(4aR,5S,5aS,6R,8aS,9R,9aR)-4a,5,9a-trihydroxy-3,6,9-trimethyl-5a,6,7,8,8a,9-hexahydro-2H-cyclopenta[g]chromen-5-yl]-2-methyl-3-oxopropyl]-4-hydroxy-2-methylcyclopent-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C25H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WREVESBXGFRQJD-PHRJMFLCSA-N |
| Fcsp3 | 0.76 |
| Logs | -2.419 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.564 |
| Compound Name | Leucosesterterpenone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2201472000000013 |
| Inchi | InChI=1S/C25H36O7/c1-12-10-23(29)24(30,22(28)15(4)8-18-19(26)9-14(3)21(18)27)20-13(2)6-7-17(20)16(5)25(23,31)32-11-12/h9-10,13,15-20,26,29-31H,6-8,11H2,1-5H3/t13-,15+,16-,17-,18+,19-,20+,23-,24-,25-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@H]1[C@]([C@@]3(C=C(CO[C@@]3([C@@H]2C)O)C)O)(C(=O)[C@@H](C)C[C@H]4[C@@H](C=C(C4=O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leucosceptrum Canum (Plant) Rel Props:Source_db:cmaup_ingredients