Dehydro Monocrotaline

CAT: 0024-sc-214861ASize: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-214861ASize:5 mg

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CAS Number

23291-96-5

Chemical Information

(3R,4R,5R,13aR)-4,5,8,12,13,13a-Hexahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino(2,3,4-gh)pyrrolizine-2,6(3H)-dione

RN given refers to (13alpha,14alpha)-isomer

CAS Number	23291-96-5
PubChem CID	104764
IUPAC Name	(1R,4R,5R,6R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadeca-10(16),11-diene-3,7-dione
Molecular Formula	C16H21NO6
Molecular Weight	323.34
XLogP	-0.4
Topological Polar Surface Area	98
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Heavy Atom Count	23
Formal Charge	0
Complexity	525

SMILES

C[C@H]1C(=O)O[C@@H]2CCN3C2=C(COC(=O)[C@]([C@]1(C)O)(C)O)C=C3

InChI

InChI=1S/C16H21NO6/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/h4,6,9,11,20-21H,5,7-8H2,1-3H3/t9-,11+,15+,16-/m0/s1

InChIKey

ZONSVLURFASOJK-LLAGZRPASA-N

Chemical Structure

2D Structure

CAS: 23291-96-5

CID: 104764

Formula: C16H21NO6

MW: 323.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	323.34
XLogP3	-0.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	323.13688739
Monoisotopic Mass	323.13688739
Topological Polar Surface Area	98 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	525
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
RM-M360001-01	Dehydro Monocrotaline
TRC-D229750-50MG	Dehydro Monocrotaline, 90%
007815	Dehydro Monocrotaline discontinued
M105-5MG	Monocrotaline