Coromandaline
PubChem CID: 155154
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| Compound Synonyms | Coromandaline, 68473-86-9, 83O0704DF2, [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate, UNII-83O0704DF2, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aS)-hexahydro-1H-pyrrolizin-1-yl)methyl ester, (2R,3R)-, BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (1R-(1.ALPHA.(2R*,3R*),7A.ALPHA.))-, AKOS040734526, Q27896424, ((1R,7AS)-hexahydro-1H-pyrrolizin-1-yl)methyl (2R,3R)-2,3-dihydroxy-2-isopropylbutanoate, BUTANOIC ACID, 2,3-DIHYDROXY-2-(1-METHYLETHYL)-, (HEXAHYDRO-1H-PYRROLIZIN-1-YL)METHYL ESTER, (1R-(1ALPHA(2R*,3R*),7AALPHA))- |
|---|---|
| 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 | [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H27NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWQSLRZZOVFVHJ-UKTARXLSSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.665 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.148 |
| Compound Name | Coromandaline |
| 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-/m1/s1 |
| Smiles | C[C@H]([C@](C(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Source_db:cmaup_ingredients