[(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate
PubChem CID: 100959014
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UEZIGKQZNLXFIA-JDWSNWMQSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.74 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.683 |
| Compound Name | [(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.832473600000001 |
| Inchi | InChI=1S/C24H34O8/c1-12-7-8-18(28)16(11-25)9-19(29)17-10-20(31-14(3)26)13(2)21(24(17,5)6)23(22(12)30)32-15(4)27/h7,9,17-20,23,25,28-29H,8,10-11H2,1-6H3/b12-7+,16-9+/t17-,18-,19-,20-,23+/m0/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C/[C@@H]([C@@H]2C[C@@H](C(=C(C2(C)C)[C@H](C1=O)OC(=O)C)C)OC(=O)C)O)/CO)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients