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Also known as: 10285-07-1, (+)-lycopsamine, Ccirs 9199, Uer4et3ohi, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1r,7ar)-2,3,5,7a-tetrahydro-1-hydroxy-1h-pyrrolizin-7-yl)methyl ester, (2s,3s)-, Ccris 9199

Molecular Formula

C₁₅H₂₅NO₅

Molecular Weight

299.36 g/mol

InChI Key

SFVVQRJOGUKCEG-ZGFBFQLVSA-N

FDA UNII

UER4ET3OHI

lycopsamine is a natural product found in Brickellia grandiflora, Eupatorium cannabinum, and other organisms with data available.

1 2D Structure

Lycopsamine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

2.1.2 InChI

InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1

2.1.3 InChI Key

SFVVQRJOGUKCEG-ZGFBFQLVSA-N

2.1.4 Canonical SMILES

CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)O)O

2.1.5 Isomeric SMILES

C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O

2.2 Other Identifiers

2.2.1 UNII

UER4ET3OHI

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Echinatine

2. Indicine

3. Indicine Pyrrolizidine

4. Indicine, (1r-(1alpha,7(2s*,3r*),7abeta))-isomer

5. Indicine, (1r-(1alpha,7(2s*,3s*),7abeta))-isomer

6. Indicine, (1s-(1alpha,7(2r*,3r*),7aalpha))-isomer

7. Indicine, (1s-(1alpha,7(2r*,3s*),7aalpha))-isomer

8. Rinderine

2.3.2 Depositor-Supplied Synonyms

1. 10285-07-1

2. (+)-lycopsamine

3. Ccirs 9199

4. Uer4et3ohi

5. Butanoic Acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1r,7ar)-2,3,5,7a-tetrahydro-1-hydroxy-1h-pyrrolizin-7-yl)methyl Ester, (2s,3s)-

6. Ccris 9199

7. Unii-uer4et3ohi

8. 9-viridiflorylretronecine

9. Lycopsamine, Hplc Grade

10. 3'-epi-intermedine

11. (1r-(1alpha,7(2s*,3s*),7abeta))-(2,3,5,7a-tetrahydro-1-hydroxy-1h-pyrrolizin-7-yl)methyl 2,3-dihydroxy-2-(1-methylethyl)butanoate

12. Butanoic Acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1h-pyrrolizin-7-yl)methyl Ester, (1r-(1alpha,7(2s*,3s*),7abeta))-

13. Chebi:6598

14. Dtxsid60145542

15. Mfcd09260181

16. [(7r,8r)-7-hydroxy-5,6,7,8-tetrahydro-3h-pyrrolizin-1-yl]methyl (2s)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-3-methylbutanoate

17. Hy-124916

18. Retronecine 9-((-)-viridiflorate)

19. Cs-0089560

20. J-000819

21. Q27107262

22. ((1r,7ar)-1-hydroxy-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl)methyl (2s,3s)-2,3-dihydroxy-2-isopropylbutanoate

23. [(1r,7ar)-1-hydroxy-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl]methyl (2s)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-3-methylbutanoate

24. Butanoic Acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1-hydroxy-1h-pyrrolizin-7-yl)methyl Ester, (1r-(1.alpha.,7(2s*,3s*),7a.beta.))-

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₅NO₅
Molecular Weight	299.36 g/mol
XLogP3	-0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	299.17327290 g/mol
Monoisotopic Mass	299.17327290 g/mol
Topological Polar Surface Area	90.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	436
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1