Cholesteryl 3,5-dinitrobenzoate

CAS Registry Number®

25279-63-4
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CAS Name

Cholesteryl 3,5-dinitrobenzoate

Molecular Formula

C34H48N2O6

Molecular Mass

580.75

Cite this Page

Cholesteryl 3,5-dinitrobenzoate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=25279-63-4 (retrieved 2024-09-19) (CAS RN: 25279-63-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    196-198 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C34H48N2O6/c1-21(2)7-6-8-22(3)29-11-12-30-28-10-9-24-19-27(13-15-33(24,4)31(28)14-16-34(29,30)5)42-32(37)23-17-25(35(38)39)20-26(18-23)36(40)41/h9,17-18,20-22,27-31H,6-8,10-16,19H2,1-5H3/t22-,27+,28+,29-,30+,31+,33+,34-/m1/s1

InChIKey

InChIKey=HHGUYYDVBVJLCU-NOVKNDRCSA-N

SMILES

C[C@@]12[C@@]3([C@]([C@]4([C@](C)(CC3)[C@@]([C@@H](CCCC(C)C)C)(CC4)[H])[H])(CC=C1C[C@@H](OC(=O)C5=CC(N(=O)=O)=CC(N(=O)=O)=C5)CC2)[H])[H]

Canonical SMILES

O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)C=5C=C(C=C(C5)N(=O)=O)N(=O)=O

Other Names for this Substance

  • Cholest-5-en-3-ol (3β)-, 3-(3,5-dinitrobenzoate)
  • Cholesterol, 3,5-dinitrobenzoate
  • Cholest-5-en-3-ol (3β)-, 3,5-dinitrobenzoate
  • Cholesteryl 3,5-dinitrobenzoate