[(1R,2R,3R,4S,5S,7R,9S,10R,14R)-2-acetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-8,13-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate
PubChem CID: 134145488
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| Compound Synonyms | CHEMBL3943158 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 996.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3R,4S,5S,7R,9S,10R,14R)-2-acetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-8,13-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C29H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PKFMMXOLIDYWDY-AHJCTZFZSA-N |
| Fcsp3 | 0.6551724137931034 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(1R,2R,3R,4S,5S,7R,9S,10R,14R)-2-acetyloxy-7-hydroxy-1,5,9,12,12-pentamethyl-8,13-dioxo-4-tetracyclo[7.6.0.03,7.010,14]pentadecanyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 496.246 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 496.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 496.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.175553333333335 |
| Inchi | InChI=1S/C29H36O7/c1-15-12-29(34)20(21(15)36-24(32)17-10-8-7-9-11-17)23(35-16(2)30)27(5)13-18-19(28(27,6)25(29)33)14-26(3,4)22(18)31/h7-11,15,18-21,23,34H,12-14H2,1-6H3/t15-,18+,19+,20+,21-,23+,27-,28+,29+/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C3=CC=CC=C3)[C@H]([C@@]4(C[C@@H]5[C@H]([C@@]4(C2=O)C)CC(C5=O)(C)C)C)OC(=O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients