Echinatine

CAT: 1596-AR-E09263-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E09263-01Size:10 Units

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

480-83-1

Molecular Formula

C15H25NO5

Molecular Weight

299.37

API Name

Echinatine

Chemical Information

((1S,7aR)-2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl (2S,3S)-2,3-dihydroxy-2-(1-methylethyl)butanoate

echinatine has been reported in Cynoglossum germanicum, Heliotropium supinum, and other organisms with data available.

CAS Number	480-83-1
PubChem CID	12310804
IUPAC Name	[(7S,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
Molecular Formula	C15H25NO5
Molecular Weight	299.36
XLogP	-0.4
Topological Polar Surface Area	90.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Heavy Atom Count	21
Formal Charge	0
Complexity	436

SMILES

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

InChI

InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12-,13+,15-/m0/s1

InChIKey

SFVVQRJOGUKCEG-DNVSUFBTSA-N

Chemical Structure

2D Structure

CAS: 480-83-1

CID: 12310804

Formula: C15H25NO5

MW: 299.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	299.36
XLogP3	-0.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	299.17327290
Monoisotopic Mass	299.17327290
Topological Polar Surface Area	90.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	436
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
Compound Is Canonicalized	Yes