Tomatidine

CAS Registry Number®

77-59-8
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CAS Name

Tomatidine

Molecular Formula

C27H45NO2

Molecular Mass

415.65

Cite this Page

Tomatidine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=77-59-8 (retrieved 2024-05-13) (CAS RN: 77-59-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    210.5 °C

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

InChI

InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1

InChIKey

InChIKey=XYNPYHXGMWJBLV-VXPJTDKGSA-N

SMILES

C[C@@H]1[C@@]2(O[C@@]3([C@]1([C@]4(C)[C@@](C3)([C@]5([C@](CC4)([C@]6(C)[C@@](CC5)(C[C@@H](O)CC6)[H])[H])[H])[H])[H])[H])CC[C@H](C)CN2

Canonical SMILES

OC1CCC2(C)C(CCC3C2CCC4(C)C3CC5OC6(NCC(C)CC6)C(C)C54)C1

Other Names for this Substance

  • Spirosolan-3-ol, (3β,5α,22β,25S)-
  • 5α-Tomatidan-3β-ol
  • Tomatidine
  • (3β,5α,22β,25S)-Spirosolan-3-ol
  • Tomatidin

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Deleted or Replaced CAS Registry Numbers

894413-06-0, 894494-73-6

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