Heliocurassavicine
PubChem CID: 158081
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | HELIOCURASSAVICINE, 82354-34-5, V3JMV1Z2UU, UNII-V3JMV1Z2UU, [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1S,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl ester, (2R,3S)-, ((1S,8S)-2,3,5,6,7,8-HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL (2R)-2-HYDROXY-2-((1S)-1-HYDROXYETHYL)-3-METHYL-BUTANOATE, BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (1S-(1.ALPHA.(2S*,3R*),7A.BETA.))-, ((1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)methyl (2R)-2-hydroxy-2-((1S)-1-hydroxyethyl)-3-methylbutanoate, AKOS040734302, ((1S,7AS)-hexahydro-1H-pyrrolizin-1-yl)methyl (2R,3S)-2,3-dihydroxy-2-isopropylbutanoate, BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (1S-(1ALPHA(2S*,3R*),7ABETA))- |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWQSLRZZOVFVHJ-SFDCQRBFSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.782 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.475 |
| Compound Name | Heliocurassavicine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 285.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 285.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 285.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.082780799999999 |
| Inchi | InChI=1S/C15H27NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11-,12+,13-,15+/m0/s1 |
| Smiles | C[C@@H]([C@](C(C)C)(C(=O)OC[C@H]1CCN2[C@H]1CCC2)O)O |
| 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