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Substance Name: Cassaine
RN: 468-76-8
UNII: PQK203C49T
InChIKey: GMHWATCMBXIANN-IOJUAHGHSA-N

Note

  • Erythrophleum alkaloid.

Molecular Formula

  • C24-H39-N-O4

Molecular Weight

  • 405.5751
 
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Names and Synonyms

Name of Substance

  • Cassaine

Synonyms

  • (Dodecahydro-7beta-hydroxy-1alpha,4bbeta,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)acetic acid 2-(dimethylamino)ethyl ester
  • (E)-3beta-Hydroxy-14alpha-methyl-7-oxopodocarpane-delta13alpha-acetic acid 2-(dimethylamino)-ethyl ester
  • Acetic acid, (dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (1R-(1alpha,2E,4aalpha,4bbeta,7beta,8aalpha,10abeta))-
  • Cassaine
  • HSDB 3547
  • Nervocidine
  • NSC 72302
  • Podocarpane-delta(13,alpha)-acetic acid, 3beta-hydroxy-14alpha-methyl-7-oxo-, 2-(dimethylamino)ethyl ester, (E)-
  • UNII-PQK203C49T

Systematic Name

  • Acetic acid, (dodecahydro-7-hydroxy-1,4b,8,8-tetramethyl-10-oxo-2(1H)-phenanthrenylidene)-, 2-(dimethylamino)ethyl ester, (1R-(1alpha,2E,4aalpha,4bbeta,7beta,8aalpha,10abeta))-

Registry Numbers

CAS Registry Number

  • 468-76-8

FDA UNII

  • PQK203C49T

Related Registry Number

  • 33445-03-3 (hydrochloride)

System Generated Number

  • 0000468768

Structure Descriptors

InChI

1S/C24H39NO4/c1-15-16(13-21(28)29-12-11-25(5)6)7-8-17-22(15)18(26)14-19-23(2,3)20(27)9-10-24(17,19)4/h13,15,17,19-20,22,27H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19-,20-,22-,24+/m0/s1

InChIKey

GMHWATCMBXIANN-IOJUAHGHSA-N

Smiles

C[C@@H]1[C@H]2[C@H](CC/C/1=C\C(=O)OCCN(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC2=O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 142.5 deg C   EXP
log P (octanol-water) 3.650 (none)   EST
Atmospheric OH Rate Constant 1.61E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.