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Also known as: 95462-15-0, (+)-lycopsamine n-oxide, [(7r,8r)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3h-pyrrolizin-4-ium-1-yl]methyl (2s)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-3-methylbutanoate, Lycopsamine n-oxide , hplc grade, Hy-n9512, Mfcd31697780

Molecular Formula

C₁₅H₂₅NO₆

Molecular Weight

315.36 g/mol

InChI Key

DNAWGBOKUFFVMB-FVZLBROTSA-N

(1R,7aR)-1-hydroxy-7-({[(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-4-ium-4-olate is a natural product found in Symphytum officinale, Neatostema apulum, and Idea leuconoe with data available.

1 2D Structure

Lycopsamine N-Oxide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(7R,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

2.1.2 InChI

InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-,16?/m0/s1

2.1.3 InChI Key

DNAWGBOKUFFVMB-FVZLBROTSA-N

2.1.4 Canonical SMILES

CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])O

2.1.5 Isomeric SMILES

C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 95462-15-0

2. (+)-lycopsamine N-oxide

3. [(7r,8r)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3h-pyrrolizin-4-ium-1-yl]methyl (2s)-2-hydroxy-2-[(1s)-1-hydroxyethyl]-3-methylbutanoate

4. Lycopsamine N-oxide , Hplc Grade

5. Hy-n9512

6. Mfcd31697780

7. Nsc369514

8. Nsc-369514

9. Cs-0182699

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₅NO₆
Molecular Weight	315.36 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	315.16818752 g/mol
Monoisotopic Mass	315.16818752 g/mol
Topological Polar Surface Area	105 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	479
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1