[(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-undec-2-enoate
PubChem CID: 44559342
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| Compound Synonyms | CHEMBL505466 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-undec-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C33H48O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IRRFWQQHMOBRPM-JEBDVCLESA-N |
| Fcsp3 | 0.7272727272727273 |
| Logs | -4.689 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.751 |
| Compound Name | [(1S,2S,6R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] (E)-undec-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.335 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.335 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 572.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.563281800000002 |
| Inchi | InChI=1S/C33H48O8/c1-7-8-9-10-11-12-13-14-15-26(36)40-29-21(3)32(39)24(27-30(5,6)33(27,29)41-22(4)35)17-23(19-34)18-31(38)25(32)16-20(2)28(31)37/h14-17,21,24-25,27,29,34,38-39H,7-13,18-19H2,1-6H3/b15-14+/t21-,24+,25-,27-,29-,31-,32-,33-/m1/s1 |
| Smiles | CCCCCCCC/C=C/C(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)CO)[C@H]4[C@@]1(C4(C)C)OC(=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