chempirical

Tomatidine

C27H45NO2CAS 77-59-8415.66 g/mol

Open in Covalent MOL file
NHOOH
AlcoholEtherSecondary amine

Properties

Molecular formula
C27H45NO2
Molar mass
415.66 g/mol
Exact mass
415.3450 Da
Melting point
210.5 °C
logP
5.37Crippen estimate
Polar surface area
41.5 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
0
Stereocentres
S, S, S, S, R, S, S, S, S, S, R, Sin SMILES atom order

Identifiers

CAS number
77-59-8
SMILES
C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey
XYNPYHXGMWJBLV-VXPJTDKGSA-N
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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Spirosolan-3-ol, (3β,5α,22β,25S)-
  • 5α-Tomatidan-3β-ol
  • (3β,5α,22β,25S)-Spirosolan-3-ol
  • Tomatidin
  • NSC 226903
  • Spirosolan-3-ol, (3β,5α,22α)-

Work with Tomatidine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tomatidin hydrochloride6192-62-795 % similar Sarsasapogenin126-19-267 % similar Tigogenin77-60-167 % similar Solasodine126-17-063 % similar Tomatine17406-45-054 % similar Gitogenin511-96-652 % similar (+)-Hecogenin467-55-049 % similar 3α-Androstanediol1852-53-547 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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