[(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate
PubChem CID: 16680049
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| Compound Synonyms | CHEMBL228073 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.4 |
| Is Pains | False |
| Molecular Formula | C29H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAMNRSFPFNRTLQ-JYDWNUQHSA-N |
| Fcsp3 | 0.8620689655172413 |
| Rotatable Bond Count | 4.0 |
| Compound Name | [(1R,2S,6R,7R,9S,10S,12R,13S,17S,18S)-5-acetyl-17-ethyl-7-hydroxy-1,13,17-trimethyl-10-pentacyclo[10.8.0.02,9.06,9.013,18]icos-4-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 456.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.407835400000001 |
| Inchi | InChI=1S/C29H44O4/c1-7-26(4)12-8-13-27(5)21(26)11-14-28(6)22-10-9-19(17(2)30)25-20(32)16-29(22,25)24(15-23(27)28)33-18(3)31/h9,20-25,32H,7-8,10-16H2,1-6H3/t20-,21+,22+,23-,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@@]45[C@H]3CC=C([C@@H]4[C@@H](C5)O)C(=O)C)OC(=O)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthorrhoea Resinosa (Plant) Rel Props:Source_db:cmaup_ingredients