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Substance Name: 1H-Naphtho(2,1-b)pyran, 1-piperazinebutanoic acid deriv. (9CI)
RN: 115076-95-4
InChIKey: SCBIBQHEDBGEGH-YBHQIWACSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C29-H48-N2-O7.2Cl-H

Molecular Weight

  • 609.627
 
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Names and Synonyms

  • 1-Piperazinebutanoic acid, 4-methyl-, 3-ethenyldodecahydro-1-oxo-3,4a,7,7,10a-pentamethyl-5,10,10b-trihydroxy-1H-naphtho(2,1-b)pyran-6-yl ester, dihydrochloride, (3R-(3-alpha,4a-beta,5-beta,6-beta,6a-alpha,10-alpha,10a-beta,10b-alpha))-
  • 1H-Naphtho(2,1-b)pyran, 1-piperazinebutanoic acid deriv. (9CI)

Registry Numbers

CAS Registry Number

  • 115076-95-4

System Generated Number

  • 0115076954

Molecular Formulas

Molecular Formula

  • C29-H48-N2-O7.2Cl-H

Molecular Formula Fragments

  • C29-H48-N2-O7
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C29H48N2O7.2ClH/c1-8-26(4)18-20(33)29(36)27(5)19(32)11-12-25(2,3)23(27)22(24(35)28(29,6)38-26)37-21(34)10-9-13-31-16-14-30(7)15-17-31;;/h8,19,22-24,32,35-36H,1,9-18H2,2-7H3;2*1H/t19-,22-,23-,24-,26+,27-,28+,29-;;/m1../s1

InChIKey

SCBIBQHEDBGEGH-YBHQIWACSA-N

Smiles

C[C@@]1(CC(=O)[C@]2([C@@]3([C@@H](CCC([C@H]3[C@H]([C@H]([C@@]2(O1)C)O)OC(=O)CCCN4CCN(CC4)C)(C)C)O)C)O)C=C.Cl.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 65mg/kg (65mg/kg)   Journal of Medicinal Chemistry. Vol. 31, Pg. 1872, 1988.