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Chemistry

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Also known as: (1r,7ar)-7-((((r)-2,3-dihydroxy-2-((s)-1-hydroxyethyl)-3-methylbutanoyl)oxy)methyl)-1-(((z)-2-methylbut-2-enoyl)oxy)-1,2,3,4,5,7a-hexahydropyrrolizine 4-oxide, Chembl2269157, Dtxsid501345822, Hy-n9513, Cs-0182701
Molecular Formula
C20H31NO8
Molecular Weight
413.5  g/mol
InChI Key
KDJGEXAPDZNXSD-KCFAIRMISA-N

Echimidine N-Oxide
(7R,7aR)-1-({[(2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoyl]oxy}methyl)-7-{[(2Z)-2-methylbut-2-enoyl]oxy}-5,6,7,7a-tetrahydro-3H-pyrrolizin-4-ium-4-olate is a natural product found in Echium angustifolium with data available.
1 2D Structure

Echimidine N-Oxide

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
2.1.2 InChI
InChI=1S/C20H31NO8/c1-6-12(2)17(23)29-15-8-10-21(27)9-7-14(16(15)21)11-28-18(24)20(26,13(3)22)19(4,5)25/h6-7,13,15-16,22,25-26H,8-11H2,1-5H3/b12-6-/t13-,15+,16+,20-,21?/m0/s1
2.1.3 InChI Key
KDJGEXAPDZNXSD-KCFAIRMISA-N
2.1.4 Canonical SMILES
CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)O)(C(C)(C)O)O)[O-]
2.1.5 Isomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. (1r,7ar)-7-((((r)-2,3-dihydroxy-2-((s)-1-hydroxyethyl)-3-methylbutanoyl)oxy)methyl)-1-(((z)-2-methylbut-2-enoyl)oxy)-1,2,3,4,5,7a-hexahydropyrrolizine 4-oxide

2. Chembl2269157

3. Dtxsid501345822

4. Hy-n9513

5. Cs-0182701

2.3 Create Date
2014-07-29
3 Chemical and Physical Properties
Molecular Weight 413.5 g/mol
Molecular Formula C20H31NO8
XLogP3-0.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count9
Exact Mass413.20496695 g/mol
Monoisotopic Mass413.20496695 g/mol
Topological Polar Surface Area131 Ų
Heavy Atom Count29
Formal Charge0
Complexity730
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

REF. STANDARDS & IMPURITIES

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