Chemical Properties of Ergocristine (CAS 511-08-0)

Ergocristine

InChI
InChI=1S/C35H39N5O5/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34/h4-7,9-12,16,18,20,23,27-29,36,44H,8,13-15,17,19H2,1-3H3,(H,37,41)
InChI Key
HEFIYUQVAZFDEE-UHFFFAOYSA-N
Formula
C35H39N5O5
SMILES
CC(C)C1(NC(=O)C2C=C3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O
Molecular Weight1
609.71
CAS
511-08-0
Other Names
  • Ergotaman-3',6',18-trione, 12'-hydroxy-2'-(1-methylethyl)-5'-(phenylmethyl)-, (5'«alpha»)-
  • Ergocrystine
  • Ergocristin
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Physical Properties

Property Value Unit Source
ω 1.1097 Relay (1.0) Calculated Property
ΔfG° 176.57 kJ/mol Relay (1.0-beta) Calculated Property
ΔfH°gas -543.66 kJ/mol Relay (1.0) Calculated Property
ΔvapH° 209.48 kJ/mol Relay (1.0) Calculated Property
IE 7.57 eV Relay (1.0) Calculated Property
log10WS -4.29 Relay (1.0) Calculated Property
logPoct/wat 2.145 Crippen Calculated Property
McVol 449.080 ml/mol McGowan Calculated Property
Tboil 845.01 K Relay (1.0) Calculated Property
Tc 1402.45 K Relay (1.0) Calculated Property
Tfus 448.37 K Relay (1.0) Calculated Property
Vc 1.678 m3/kmol Relay (1.0) Calculated Property

Similar Compounds

Codeine-propionyl. Nalmefene. Normorphine, N-trimethylsilyl-, bis(trimethylsilyl) ether. Ajmaline. Crinan-11-ol, 1,2-didehydro-3-methoxy-, (3«beta»,5«alpha»,11R,13«beta»,19«alpha»)-. Strychnine. Normorphine TMS. acetylepibaptifoline. Neopine. Galantamin. Deserpidine. [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»)-. Dihydroergokryptine. 3-O,6-O,N-Triacetylnormorphine. Thymidine, 3'-O-acetyl, 5'-O-cyclotetramethylene-tertbutylsilyl.

Find more compounds similar to Ergocristine.

Sources

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