Ilexsaponin A

CAT: 0127-BUP20329-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP20329-01Size:5 mg

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CAS Number

31462-07-4

Synonyms

Ilexsaponin A1

Purity

=98%

Smiles

[C@H](NC(CCCCCCC)=O)(CCC(O)=O)C(O)=O

Chemical Information

Capryloyl glutamic acid

CAS Number	31462-07-4
PubChem CID	23390006
IUPAC Name	(2S)-2-(octanoylamino)pentanedioic acid
Molecular Formula	C13H23NO5
Molecular Weight	273.33
XLogP	2
Topological Polar Surface Area	104
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	19
Formal Charge	0
Complexity	303

SMILES

CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1

InChIKey

JCQLZKNHLVROBO-JTQLQIEISA-N

Chemical Structure

2D Structure

CAS: 31462-07-4

CID: 23390006

Formula: C13H23NO5

MW: 273.33

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	273.33
XLogP3	2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	273.15762283
Monoisotopic Mass	273.15762283
Topological Polar Surface Area	104 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	303
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes