1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate

2.1.2 InChI

InChI=1S/C16H27NO7/c1-10(23-4)16(21,15(2,3)20)14(19)24-9-11-5-7-17(22)8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3

2.1.3 InChI Key

UPYLKTQCLCBJQP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 65582-53-8

2. (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3h-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-2-(1-methoxyethyl)-3-methylbutanoate

3. Europin N-oxide, Hplc Grade

4. Mfcd31697774

5. Nsc282143

6. Nsc-282143

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₇NO₇
Molecular Weight	345.39 g/mol
XLogP3	-1.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	345.17875220 g/mol
Monoisotopic Mass	345.17875220 g/mol
Topological Polar Surface Area	114 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	535
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Europine N-Oxide