[(1R,2R,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-8-(2-oxoethyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate
PubChem CID: 44566765
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| Compound Synonyms | CHEMBL503416 |
|---|---|
| Topological Polar Surface Area | 119.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-8-(2-oxoethyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C31H37NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOCVOIBPLFDXFZ-HTLHVMMUSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -4.684 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.243 |
| Compound Name | [(1R,2R,6S,10S,11R,13S,14R,15R)-13-acetyloxy-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-8-(2-oxoethyl)-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 535.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 535.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 535.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.983295553846155 |
| Inchi | InChI=1S/C31H37NO7/c1-16-13-22-21(25(16)35)14-19(11-12-33)15-23-26-29(4,5)31(26,39-18(3)34)27(17(2)30(22,23)37)38-28(36)20-9-7-8-10-24(20)32-6/h7-10,12-13,15,17,21-23,26-27,32,37H,11,14H2,1-6H3/t17-,21+,22-,23+,26-,27-,30+,31-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)CC=O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients