Lestaurtinib

C26H21N3O4CAS 111358-88-4439.47 g/mol

Open in Covalent MOL file
ONNHNOOHOH
AlcoholAmideEtherLactam

Properties

Molecular formula
C26H21N3O4
Molar mass
439.47 g/mol
Exact mass
439.1532 Da
logP
3.47Crippen estimate
Polar surface area
88.7 Ų
H-bond donors / acceptors
3 / 4
Rotatable bonds
1
Stereocentres
S, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
111358-88-4
SMILES
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O
InChIKey
UIARLYUEJFELEN-LROUJFHJSA-N
InChI
InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.78 (dd, J = 7.7, 1.6 Hz, 1H), 7.78 (dd, J = 7.7, 1.6 Hz, 1H), 7.61 (m, J = 7.7, 1.6 Hz, 1H), 7.61 (m, J = 7.7, 1.6 Hz, 1H), 7.51 (m, J = 7.7, 1.6 Hz, 1H), 7.51 (m, J = 7.7, 1.6 Hz, 1H), 7.51 (m, J = 7.7, 1.6 Hz, 1H), 7.51 (m, J = 7.7, 1.6 Hz, 1H), 6.61 (t, J = 7.0 Hz, 1H), 5.90 (br t, J = 5.0 Hz, 1H), 4.80 (d, J = 5.0 Hz, 2H), 3.98 (s, 2H), 2.76 (d, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 2.00 (br s, 1H), 1.74 (s, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 170.0, 139.7, 131.1, 131.1, 131.1, 131.1, 129.7, 128.5, 128.5, 128.4, 128.4, 127.1, 126.1, 126.1, 121.0, 121.0, 119.5, 119.5, 119.5, 119.5, 104.0, 92.2, 62.6, 49.6, 42.6, 19.1.
[M + H]+
[M + H]+ Calcd for C26H22N3O4 440.1605
[M + Na]+
[M + Na]+ Calcd for C26H21N3NaO4 462.1424
[M − H]−
[M − H]− Calcd for C26H20N3O4 438.1459
Elemental analysis
Anal. Calcd for C26H21N3O4: C, 71.06; H, 4.82; N, 9.56.

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Names and synonyms

8 names
  • 9,12-Epoxy-1H-diindolo[1,2,3-fg:3′,2′,1′-kl]pyrrolo[3,4-i][1,6]benzodiazocin-1-one, 2,3,9,10,11,12-hexahydro-10-hydroxy-10-(hydroxymethyl)-9-methyl-, (9S,10S,12R)-
  • 9,12-Epoxy-1H-diindolo[1,2,3-fg:3′,2′,1′-kl]pyrrolo[3,4-i][1,6]benzodiazocin-1-one, 2,3,9,10,11,12-hexahydro-10-hydroxy-10-(hydroxymethyl)-9-methyl-, [9S-(9α,10β,12α)]-
  • (9S,10S,12R)-2,3,9,10,11,12-Hexahydro-10-hydroxy-10-(hydroxymethyl)-9-methyl-9,12-epoxy-1H-diindolo[1,2,3-fg:3′,2′,1′-kl]pyrrolo[3,4-i][1,6]benzodiazocin-1-one
  • KT 5555
  • CEP 701
  • SP 924
  • A 154475.0
  • NSC 621867

Work with Lestaurtinib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Elsewhere

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