Echinosporin

CAT: 0024-sc-358661Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-358661Size:1 mg

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CAS Number

79127-35-8

Chemical Information

Echinosporin

from Streptomyces echinosporus MK-213; structure given in first source

CAS Number	79127-35-8
PubChem CID	6713074
IUPAC Name	(1S,4S,7S,8S)-4-hydroxy-3-oxo-2,11-dioxatricyclo[5.4.0.04,8]undeca-5,9-diene-10-carboxamide
Molecular Formula	C10H9NO5
Molecular Weight	223.18
XLogP	-0.6
Topological Polar Surface Area	98.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	16
Formal Charge	0
Complexity	454

SMILES

C1=C[C@@]2([C@@H]3[C@H]1[C@@H](OC(=C3)C(=O)N)OC2=O)O

InChI

InChI=1S/C10H9NO5/c11-7(12)6-3-5-4-1-2-10(5,14)9(13)16-8(4)15-6/h1-5,8,14H,(H2,11,12)/t4-,5-,8-,10-/m0/s1

InChIKey

OXSZHYWOGQJUST-PDXIVQBHSA-N

Chemical Structure

2D Structure

CAS: 79127-35-8

CID: 6713074

Formula: C10H9NO5

MW: 223.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	223.18
XLogP3	-0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	223.04807239
Monoisotopic Mass	223.04807239
Topological Polar Surface Area	98.9 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	454
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

Catalog	Name
E088-0.5MG	Echinosporin
207160-01	Echinosporin (NSC357683, XK 213, (1S,4aS,5S,7aS) -5-Hydroxy-8-oxo-1,4a,5,7a-tetrahydro-1,5- (epoxymethano) cyclopenta[c] pyran-3-carboxamide)