Agistatine B

CAT: 0024-sc-202918Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-202918Size:1 mg

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CAS Number

144096-46-8

Chemical Information

Agistatin B

Agistatin B is a member of dioxanes.

CAS Number	144096-46-8
PubChem CID	10220007
IUPAC Name	(1R,3R,4R,7S,8R,9S)-4-ethyl-2,11-dioxatricyclo[5.3.1.03,8]undecane-8,9-diol
Molecular Formula	C11H18O4
Molecular Weight	214.26
XLogP	0.4
Topological Polar Surface Area	58.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Heavy Atom Count	15
Formal Charge	0
Complexity	269

SMILES

CC[C@@H]1CC[C@H]2[C@]3([C@@H]1O[C@@H](O2)C[C@@H]3O)O

InChI

InChI=1S/C11H18O4/c1-2-6-3-4-8-11(13)7(12)5-9(14-8)15-10(6)11/h6-10,12-13H,2-5H2,1H3/t6-,7+,8+,9-,10-,11-/m1/s1

InChIKey

VPNRLNAIVJHRND-FSKPYACHSA-N

Chemical Structure

2D Structure

CAS: 144096-46-8

CID: 10220007

Formula: C11H18O4

MW: 214.26

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	214.26
XLogP3	0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	214.12050905
Monoisotopic Mass	214.12050905
Topological Polar Surface Area	58.9 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	269
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes