Ergosta-5,7,22-trien-3-ol, 3,5-dinitrobenzoate, (3β,10α,22E)-

CAS Registry Number®

56613-84-4

CAS Name

Ergosta-5,7,22-trien-3-ol, 3,5-dinitrobenzoate, (3β,10α,22E)-

Molecular Formula

C35H46N2O6

Molecular Mass

590.75

Cite this Page

Ergosta-5,7,22-trien-3-ol, 3,5-dinitrobenzoate, (3β,10α,22E)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=56613-84-4 (retrieved 2024-09-29) (CAS RN: 56613-84-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C35H46N2O6/c1-21(2)22(3)7-8-23(4)30-11-12-31-29-10-9-25-19-28(13-15-34(25,5)32(29)14-16-35(30,31)6)43-33(38)24-17-26(36(39)40)20-27(18-24)37(41)42/h7-10,17-18,20-23,28,30-32H,11-16,19H2,1-6H3/b8-7+/t22-,23+,28-,30+,31-,32-,34+,35+/m0/s1

InChIKey

InChIKey=ZLVWWOPHWGBVTH-BLSCZQLXSA-N

SMILES

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

Canonical SMILES

O=C(OC1CC2=CC=C3C(CCC4(C)C3CCC4C(C=CC(C)C(C)C)C)C2(C)CC1)C=5C=C(C=C(C5)N(=O)=O)N(=O)=O

Other Names for this Substance

  • Ergosta-5,7,22-trien-3-ol, 3,5-dinitrobenzoate, (3β,10α,22E)-
  • Pyrocalciferol, 3,5-dinitrobenzoate
  • Pyrocalciferol 3,5-dinitrobenzoate (ester)

Deleted or Replaced CAS Registry Numbers

16485-40-8

CAS INSIGHTSTM
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