Chemical Properties of Aconitine (CAS 302-27-2)

Aconitine

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InChI
InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3
InChI Key
XFSBVAOIAHNAPC-UHFFFAOYSA-N
Formula
C34H47NO11
SMILES
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14
Molecular Weight1
645.74
CAS
302-27-2
Other Names
  • Aconitane-3,8,13,14,15-pentol, 20-ethyl-1,6,16-trimethoxy-4-(methoxymethyl)-, 8-acetate 14-benzoate, (1«alpha»,3«alpha»,6«alpha»,14«alpha»,15«alpha»,16«beta»)-
  • Aconitane
  • Aconitin cristallisat
  • 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine, aconitane-3,8,13,14,15-pentol deriv.
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Physical Properties

Property Value Unit Source
ω 1.1646 Relay (... Calculated Property
ΔfG° -729.50 kJ/mol Relay (... Calculated Property ⚠️
ΔfH°gas -1516.65 kJ/mol Relay (... Calculated Property
ΔvapH° 208.63 kJ/mol Relay (... Calculated Property
IE 7.35 eV Relay (... Calculated Property
log10WS -2.81 Relay (... Calculated Property
logPoct/wat 0.648 Crippen Calculated Property
McVol 466.950 ml/mol McGowan Calculated Property
Pc -137.57 kPa Relay (... Calculated Property ⚠️
Tboil 814.79 K Relay (... Calculated Property
Tc 1240.10 K Relay (... Calculated Property
Tfus 433.37 K Relay (... Calculated Property
Vc 1.751 m3/kmol Relay (... Calculated Property

Similar Compounds

Nalmefene. 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.

Find more compounds similar to Aconitine.

Sources

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