[(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl benzoate
PubChem CID: 24812993
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| Compound Synonyms | CHEMBL516716 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C29H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IZHBNHCRPMQEPI-ZEUFARPOSA-N |
| Fcsp3 | 0.5517241379310345 |
| Logs | -4.491 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.737 |
| Compound Name | [(1R,2S,6R,10S,11R,13S,15R)-13-acetyloxy-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 494.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.485954133333335 |
| Inchi | InChI=1S/C29H34O7/c1-16-11-22-27(33,24(16)31)14-19(15-35-25(32)20-9-7-6-8-10-20)12-21-23-26(4,5)28(23,36-18(3)30)13-17(2)29(21,22)34/h6-12,17,21-23,33-34H,13-15H2,1-5H3/t17-,21+,22-,23-,27-,28+,29-/m1/s1 |
| Smiles | C[C@@H]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4(CC(=C3)COC(=O)C5=CC=CC=C5)O)C)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Cornigera (Plant) Rel Props:Source_db:cmaup_ingredients