17-Oxocycloprotobuxine
PubChem CID: 10736179
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| Compound Synonyms | 17-OXOCYCLOPROTOBUXINE, CHEMBL492177 |
|---|---|
| Topological Polar Surface Area | 29.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,16S)-7,7,12,16-tetramethyl-6-(methylamino)pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-15-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Is Pains | False |
| Molecular Formula | C23H37NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTMZGMLZXHMVHC-HHBZDXFNSA-N |
| Fcsp3 | 0.9565217391304348 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 17-Oxocycloprotobuxine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 343.288 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 343.288 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 343.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.047741 |
| Inchi | InChI=1S/C23H37NO/c1-19(2)15-6-7-16-20(3)10-9-18(25)21(20,4)12-13-23(16)14-22(15,23)11-8-17(19)24-5/h15-17,24H,6-14H2,1-5H3/t15-,16-,17-,20-,21+,22+,23-/m0/s1 |
| Smiles | C[C@@]12CCC(=O)[C@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients