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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

(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 Formula	C₂₀H₃₁NO₈
Molecular Weight	413.5 g/mol
XLogP3	-0.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	9
Exact Mass	413.20496695 g/mol
Monoisotopic Mass	413.20496695 g/mol
Topological Polar Surface Area	131 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	730
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1