Chemical Properties of Cacotheline

Cacotheline

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InChI
InChI=1S/C20H21N3O7/c24-11-4-10-16(17(18(11)27)23(28)29)21-19-15-9-3-13-20(10,19)1-2-22(13)6-8(9)7-30-12(15)5-14(25)26/h4,8-9,12-13,15,19,21H,1-3,5-7H2,(H,25,26)
InChI Key
DLCUVFAXVOWNOS-UHFFFAOYSA-N
Formula
C20H21N3O7
SMILES
O=C(O)CC1OCC2CN3CCC45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6NC4C1C2CC35
Molecular Weight1
415.40
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Physical Properties

Property Value Unit Source
log10WS -2.22 Crippen Calculated Property
logPoct/wat -0.275 Crippen Calculated Property
McVol 272.730 ml/mol McGowan Calculated Property

Similar Compounds

QUINIDINE, M(HO-), AC. Strychnine. 3-O,6-O,N-Triacetylnormorphine. Benzylmorphine. Nicocodine. Buprenorphine. Dihydroergokryptine. Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-. [2,2'-Bimorphinan]-3,3',6,6'-tetrol, 7,7',8,8'-tetradehydro-4,5:4',5'-diepoxy-17,17'-dimethyl-, (5«alpha»,6«alpha»)-(5'«alpha»,6'«alpha»)-. Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5«alpha»,6«alpha»)-, bis(trifluoroacetate) (ester). Triazolo[4,5-d]pyrimidin-7-ol,3h-v-, 5-amino-3-(2',3'-o-isopropylidene-beta-d-ribofuranosyl)-, 5'-diphenyl phosphate (keto form). Deserpidine. Paclitaxel. Ergotaman-3',6',18-trione, 9,10-dihydro-12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'«alpha»,10«alpha»)-. Ergotamine.

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Sources

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