Ergostine

CAS Registry Number®

2854-38-8
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CAS Name

Ergostine

Molecular Formula

C34H37N5O5

Molecular Mass

595.69

Cite this Page

Ergostine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=2854-38-8 (retrieved 2024-05-02) (CAS RN: 2854-38-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    204-205 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C34H37N5O5/c1-3-33(36-30(40)22-16-24-23-11-7-12-25-29(23)21(18-35-25)17-26(24)37(2)19-22)32(42)39-27(15-20-9-5-4-6-10-20)31(41)38-14-8-13-28(38)34(39,43)44-33/h4-7,9-12,16,18,22,26-28,35,43H,3,8,13-15,17,19H2,1-2H3,(H,36,40)/t22-,26-,27+,28+,33-,34+/m1/s1

InChIKey

InChIKey=BOLCFGMGGWCOOE-CTTKVJGISA-N

SMILES

O[C@@]12N([C@@H](CC3=CC=CC=C3)C(=O)N4[C@]1(CCC4)[H])C(=O)[C@@](NC(=O)[C@@H]5C=C6C=7C=8C(C[C@]6(N(C)C5)[H])=CNC8C=CC7)(CC)O2

Canonical SMILES

O=C(NC1(OC2(O)N(C1=O)C(C(=O)N3CCCC32)CC=4C=CC=CC4)CC)C5C=C6C=7C=CC=C8NC=C(C87)CC6N(C)C5

Other Names for this Substance

  • Ergotaman-3′,6′,18-trione, 2′-ethyl-12′-hydroxy-5′-(phenylmethyl)-, (5′α)-
  • Ergostine
  • (5′α)-2′-Ethyl-12′-hydroxy-5′-(phenylmethyl)ergotaman-3′,6′,18-trione

Deleted or Replaced CAS Registry Numbers

22288-07-9

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