Acetyllycopsamine

Synopsis, Chemistry

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Also known as: Acetyllycopsamine, 73544-48-6, Lycopsamine `1-acetate, 4e96z64umm, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1r,7ar)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl)methyl ester, (2s,3s)-, Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-,[(1r,7ar)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl]methylester, (2s,3s)-

Molecular Formula

C₁₇H₂₇NO₆

Molecular Weight

341.4 g/mol

InChI Key

RKDOFSJTBIDAHX-OFSOMGBPSA-N

FDA UNII

4E96Z64UMM

acetyllycopsamine is a natural product found in Echium horridum, Amsinckia menziesii, and other organisms with data available.

1 2D Structure

Acetyllycopsamine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(7R,8R)-7-acetyloxy-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/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14+,15+,17-/m0/s1

2.1.3 InChI Key

RKDOFSJTBIDAHX-OFSOMGBPSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2.2 Other Identifiers

2.2.1 UNII

4E96Z64UMM

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Acetyllycopsamine

2. 73544-48-6

3. Lycopsamine `1-acetate

4. 4e96z64umm

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

6. Butanoic Acid, 2,3-dihydroxy-2-(1-methylethyl)-,[(1r,7ar)-1-(acetyloxy)-2,3,5,7a-tetrahydro-1h-pyrrolizin-7-yl]methylester, (2s,3s)-

7. Acetylsymphytine

8. Unii-4e96z64umm

9. Lycopsamine 1-acetate

10. Chebi:80703

11. Dtxsid50223742

12. [(7r,8r)-7-acetyloxy-5,6,7,8-tetrahydro-3h-pyrrolizin-1-yl]methyl (2s)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-3-methylbutanoate

13. Hy-122916

14. Cs-0090432

15. Q27149737

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

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

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₇NO₆
Molecular Weight	341.4 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	341.18383758 g/mol
Monoisotopic Mass	341.18383758 g/mol
Topological Polar Surface Area	96.3 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	531
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