[(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate
PubChem CID: 90645376
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3298779, BDBM50021968 |
|---|---|
| Topological Polar Surface Area | 123.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C29H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZMLIFJKNZEVMR-ABZFVSIZSA-N |
| Fcsp3 | 0.6206896551724138 |
| Rotatable Bond Count | 5.0 |
| Compound Name | [(1R,3R,4R,5R,7S,8R,9R,10E,12S,13S,14S)-13-acetyloxy-4,9-dihydroxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-8-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 512.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.553213800000002 |
| Inchi | InChI=1S/C29H36O8/c1-14-12-29-25(35-17(4)30)15(2)13-28(29,37-29)24(33)16(3)22(32)19-20(27(19,5)6)23(21(14)31)36-26(34)18-10-8-7-9-11-18/h7-12,15-16,19-23,25,31-32H,13H2,1-6H3/b14-12+/t15-,16+,19-,20+,21+,22-,23+,25-,28-,29-/m0/s1 |
| Smiles | C[C@H]1C[C@]23C(=O)[C@@H]([C@@H]([C@@H]4[C@@H](C4(C)C)[C@H]([C@@H](/C(=C/[C@@]2([C@H]1OC(=O)C)O3)/C)O)OC(=O)C5=CC=CC=C5)O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients