Phenesterine

CAS Registry Number®

3546-10-9
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CAS Name

Phenesterine

Molecular Formula

C39H59Cl2NO2

Molecular Mass

644.80

Cite this Page

Phenesterine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?ref=3546-10-9 (retrieved 2024-05-03) (CAS RN: 3546-10-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    90-90.5 °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/C39H59Cl2NO2/c1-27(2)7-6-8-28(3)34-15-16-35-33-14-11-30-26-32(17-19-38(30,4)36(33)18-20-39(34,35)5)44-37(43)25-29-9-12-31(13-10-29)42(23-21-40)24-22-41/h9-13,27-28,32-36H,6-8,14-26H2,1-5H3/t28-,32+,33+,34-,35+,36+,38+,39-/m1/s1

InChIKey

InChIKey=SPJCRMJCFSJKDE-ZWBUGVOYSA-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(CC5=CC=C(N(CCCl)CCCl)C=C5)=O)CC2)[H])[H]

Canonical SMILES

O=C(OC1CC2=CCC3C(CCC4(C)C(CCC34)C(C)CCCC(C)C)C2(C)CC1)CC5=CC=C(C=C5)N(CCCl)CCCl

Other Names for this Substance

  • Cholest-5-en-3-ol (3β)-, 3-[4-[bis(2-chloroethyl)amino]benzeneacetate]
  • Cholesterol, [p-[bis(2-chloroethyl)amino]phenyl]acetate
  • Cholest-5-en-3-ol (3β)-, 4-[bis(2-chloroethyl)amino]benzeneacetate
  • Acetic acid, [p-[bis(2-chloroethyl)amino]phenyl]-, cholesteryl ester
  • Phenesterine

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Deleted or Replaced CAS Registry Numbers

497257-90-6

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