Monocrotaline 25mg

CAT: 0628-A13286-25Size: 25 mgDry Ice: NoHazardous: No

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CAT#:0628-A13286-25Size:25 mg

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

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CAS Number

315-22-0

Chemical Information

Monocrotaline

Monocrotaline can cause cancer according to an independent committee of scientific and health experts.

CAS Number	315-22-0
PubChem CID	9415
IUPAC Name	(1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
Molecular Formula	C16H23NO6
Molecular Weight	325.36
XLogP	-0.7
Topological Polar Surface Area	96.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Heavy Atom Count	23
Formal Charge	0
Complexity	575

SMILES

C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O

InChI

InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1

InChIKey

QVCMHGGNRFRMAD-XFGHUUIASA-N

Chemical Structure

2D Structure

CAS: 315-22-0

CID: 9415

Formula: C16H23NO6

MW: 325.36

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	325.36
XLogP3	-0.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	0
Exact Mass	325.15253745
Monoisotopic Mass	325.15253745
Topological Polar Surface Area	96.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	575
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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
M105-5MG	Monocrotaline