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Substance Name: Carbamic acid, hexyl-, 2-ethyl-2,3,4,5-tetrahydro-5-methyl-1,5-methano-1H-2-benzazepin-7-yl ester, (+-)-, (R-(R*,R*))-2,3-bis((4-methylbenzoyl)oxy)butanedioate, hydrate (1:1:1)
RN: 156693-49-1
InChIKey: WTPWIFCKUCWRHD-KEXUEBEXSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H32-N2-O2.C20-H18-O8.H2-O

Molecular Weight

  • 730.85
 
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Names and Synonyms

  • Carbamic acid, hexyl-, 2-ethyl-2,3,4,5-tetrahydro-5-methyl-1,5-methano-1H-2-benzazepin-7-yl ester, (+-)-, (R-(R*,R*))-2,3-bis((4-methylbenzoyl)oxy)butanedioate, hydrate (1:1:1)

Registry Numbers

CAS Registry Number

  • 156693-49-1

System Generated Number

  • 0156693491

Molecular Formulas

Molecular Formula

  • C21-H32-N2-O2.C20-H18-O8.H2-O

Molecular Formula Fragments

  • C20-H18-O8
  • C21-H32-N2-O2
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/C21H32N2O2.C20H18O8/c1-4-6-7-8-12-23(20(24)25)16-9-10-17-18(14-16)21(3)11-13-22(5-2)19(17)15-21;1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14/h9-10,14,19H,4-8,11-13,15H2,1-3H3,(H,24,25);3-10,15-16H,1-2H3,(H,21,22)(H,23,24)/t;15-,16-/m.1/s1

InChIKey

WTPWIFCKUCWRHD-KEXUEBEXSA-N

Smiles

CCCCCCN(c1ccc2c(c1)C3(CCN(C2C3)CC)C)C(=O)O.Cc1ccc(cc1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)c2ccc(cc2)C)C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 9mg/kg (9mg/kg)   Journal of Medicinal Chemistry. Vol. 37, Pg. 1996, 1994.