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Substance Name: Tomatidine
RN: 77-59-8
UNII: 2B73S48786
InChIKey: XYNPYHXGMWJBLV-VXPJTDKGSA-N

Molecular Formula

  • C27-H45-N-O2

Molecular Weight

  • 415.6575
 
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Names and Synonyms

Name of Substance

  • Tomatidine

Synonyms

  • EINECS 201-040-3
  • NSC 226903
  • NSC 27592
  • Tomatidin
  • Tomatidine
  • UNII-2B73S48786

Systematic Names

  • (3beta,5alpha,22beta,25S)-Spirosolan-3-ol
  • 5alpha-Tomatidan-3beta-ol (8CI)
  • Spirosolan-3-ol, (3beta,5alpha,22beta,25S)-
  • Tomatidine

Registry Numbers

CAS Registry Number

  • 77-59-8

FDA UNII

  • 2B73S48786

System Generated Number

  • 0000077598

Structure Descriptors

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

XYNPYHXGMWJBLV-VXPJTDKGSA-N

Smiles

C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 210.5 deg C   EXP
log P (octanol-water) 6.920 (none)   EST
Atmospheric OH Rate Constant 1.31E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.