[(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 4-methoxybenzoate
PubChem CID: 24812994
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| Compound Synonyms | CHEMBL451125 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| 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 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C30H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VZTYCOZKQWHNRH-NVAWVSNDSA-N |
| Fcsp3 | 0.5666666666666667 |
| Logs | -4.675 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.949 |
| 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 4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.580724105263161 |
| Inchi | InChI=1S/C30H36O8/c1-16-11-23-28(34,25(16)32)14-19(15-37-26(33)20-7-9-21(36-6)10-8-20)12-22-24-27(4,5)29(24,38-18(3)31)13-17(2)30(22,23)35/h7-12,17,22-24,34-35H,13-15H2,1-6H3/t17-,22+,23-,24-,28-,29+,30-/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=C(C=C5)OC)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