[(E)-2-[(1R,2R,3S,7Z)-3-hydroxy-5-(hydroxymethyl)-2-(3-hydroxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropylidene)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate
PubChem CID: 11316783
Connections displayed (default: 10).
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| Topological Polar Surface Area | 121.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(E)-2-[(1R,2R,3S,7Z)-3-hydroxy-5-(hydroxymethyl)-2-(3-hydroxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropylidene)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C25H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPRGISIXZIYESP-GQLNULAHSA-N |
| Fcsp3 | 0.48 |
| Logs | -4.328 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.227 |
| Compound Name | [(E)-2-[(1R,2R,3S,7Z)-3-hydroxy-5-(hydroxymethyl)-2-(3-hydroxy-4-methylpent-4-enyl)-2-methyl-6-oxo-7-(2-oxopropylidene)cyclohept-4-en-1-yl]ethenyl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.712548000000001 |
| Inchi | InChI=1S/C25H34O7/c1-15(2)11-23(30)32-10-8-20-19(12-17(5)27)24(31)18(14-26)13-22(29)25(20,6)9-7-21(28)16(3)4/h8,10-13,20-22,26,28-29H,3,7,9,14H2,1-2,4-6H3/b10-8+,19-12-/t20-,21?,22-,25+/m0/s1 |
| Smiles | CC(=CC(=O)O/C=C/[C@H]1/C(=C/C(=O)C)/C(=O)C(=C[C@@H]([C@]1(C)CCC(C(=C)C)O)O)CO)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viburnum Odoratissimum (Plant) Rel Props:Source_db:cmaup_ingredients