[(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-acetyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] (E)-undec-2-enoate
PubChem CID: 52943037
Connections displayed (default: 10).
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| Compound Synonyms | NSC-353862, CHEMBL1237209 |
|---|---|
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-acetyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] (E)-undec-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C33H48O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRBKMIARJGAHGD-PENBSUHMSA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.175 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.151 |
| Compound Name | [(1R,2S,6R,9R,10R,11R,13S,14R,15R)-13-acetyloxy-9-hydroperoxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] (E)-undec-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.325 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.325 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 604.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.128669400000002 |
| Inchi | InChI=1S/C33H48O10/c1-7-8-9-10-11-12-13-14-15-24(36)41-29-20(3)32(39)23-16-19(2)28(37)31(23,38)17-22(18-34)26(43-40)25(32)27-30(5,6)33(27,29)42-21(4)35/h14-17,20,23,25-27,29,34,38-40H,7-13,18H2,1-6H3/b15-14+/t20-,23-,25+,26+,27-,29-,31-,32+,33-/m1/s1 |
| Smiles | CCCCCCCC/C=C/C(=O)O[C@@H]1[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@]3(C=C([C@@H]([C@H]2[C@H]4[C@@]1(C4(C)C)OC(=O)C)OO)CO)O)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ostodes Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients