Chemical Properties of Monocrotaline (CAS 315-22-0)

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

InChI Key

QVCMHGGNRFRMAD-UHFFFAOYSA-N

Formula

C16H23NO6

SMILES

CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23

Molecular Weight¹

325.36

CAS

315-22-0

Other Names

20-Norcrotalanan-11,15-dione, 14,19-dihydro-12,13-dihydroxy-, (13«alpha»,14«alpha»)-
Monocrotalin
(2,3,4-gh)pyrrolizine-2,6(3H)-dione, (4,5,8,10,12,13,13a,13b)-octahydro-4,5-dihydroxy-3,4,5-trimethyl-2H-(1,6)dioxacycloundecino-
A 6080
NCI-C56462
NSC 28693
Retronecine cyclic 2,3-dihydroxy-2,3,4-trimethylglutarate
12«beta»,13«beta»-Dihydroxy-12«alpha»,13«alpha»,14«alpha»-trimethylcrotal-1-enine
14,19-Dihydro-12,13-dihydroxy(13«alpha»,14«alpha»)-20-norcrotalanan-11,15-dione
Crotaline
(13-«alpha»,14-«alpha»)-14,19-Dihydro-12,13-dihydroxy-20-norcrotalanan-11,15-dione
2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine, 20-norcrotalanan-11,15-dione deriv.
2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4,5,8,10,12,13,13a,13b-octahydro-4,5-dihydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-

log₁₀WS : Log10 of Water solubility in mol/l.
logP_oct/wat : Octanol/Water partition coefficient.
McVol : McGowan's characteristic volume (ml/mol).
I_np : Non-polar retention indices.
¹: Molecular weight from the IUPAC atomic weights tables.

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Physical Properties

Property	Value	Unit	Source
log₁₀WS	-1.09		Crippen Calculated Property
logP_oct/wat	-0.393		Crippen Calculated Property
McVol	236.020	ml/mol	McGowan Calculated Property
I_np	[2268.00; 2280.00]
I_np	2270.00		NIST
I_np	2280.00		NIST
I_np	2268.00		NIST
I_np	2268.00		NIST

Similar Compounds

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