3'-Acetylindicine
PubChem CID: 15240755
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| Compound Synonyms | 3'-acetylindicine, ((7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2R)-2-((1S)-1-acetyloxyethyl)-2-hydroxy-3-methylbutanoate, [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate, 148763-95-5 |
|---|---|
| Topological Polar Surface Area | 96.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2R)-2-[(1S)-1-acetyloxyethyl]-2-hydroxy-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C17H27NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFQPDKABPCMKCA-LDXOSZSPSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -1.8 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.236 |
| Compound Name | 3'-Acetylindicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5169048000000003 |
| Inchi | InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)24-12(4)19)16(21)23-9-13-5-7-18-8-6-14(20)15(13)18/h5,10-11,14-15,20,22H,6-9H2,1-4H3/t11-,14+,15+,17+/m0/s1 |
| Smiles | C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Source_db:cmaup_ingredients