Prednimustine

CAS Registry Number®

29069-24-7
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CAS Name

Prednimustine

Molecular Formula

C35H45Cl2NO6

Molecular Mass

646.64

Cite this Page

Prednimustine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=29069-24-7 (retrieved 2024-04-18) (CAS RN: 29069-24-7).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    163-164 °C

Source(s)

  • (1) Hazardous Substances Data Bank data were obtained from the National Library of Medicine (US)

Other Names and Identifiers

InChI

InChI=1S/C35H45Cl2NO6/c1-33-14-12-26(39)20-24(33)8-11-27-28-13-15-35(43,34(28,2)21-29(40)32(27)33)30(41)22-44-31(42)5-3-4-23-6-9-25(10-7-23)38(18-16-36)19-17-37/h6-7,9-10,12,14,20,27-29,32,40,43H,3-5,8,11,13,15-19,21-22H2,1-2H3/t27-,28-,29-,32+,33-,34-,35-/m0/s1

InChIKey

InChIKey=HFVNWDWLWUCIHC-GUPDPFMOSA-N

SMILES

C[C@@]12[C@]([C@]3([C@@]([C@]4(C)C(CC3)=CC(=O)C=C4)([C@@H](O)C1)[H])[H])(CC[C@@]2(C(COC(CCCC5=CC=C(N(CCCl)CCCl)C=C5)=O)=O)O)[H]

Canonical SMILES

O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)CCCC5=CC=C(C=C5)N(CCCl)CCCl)C4(C)CC(O)C32)C

Other Names for this Substance

  • Pregna-1,4-diene-3,20-dione, 21-[4-[4-[bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxy-, (11β)-
  • Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-[4-[p-[bis(2-chloroethyl)amino]phenyl]butyrate]
  • Butyric acid, 4-[p-[bis(2-chloroethyl)amino]phenyl]-, 21-ester with 11β,17,21-trihydroxypregna-1,4-diene-3,20-dione
  • (11β)-21-[4-[4-[Bis(2-chloroethyl)amino]phenyl]-1-oxobutoxy]-11,17-dihydroxypregna-1,4-diene-3,20-dione
  • Leo 1031

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