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Tomatidine

CAT: 0013-GTR19166567-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19166567-01Size:5 mg
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Description
Tomatidine
CAS Number
77-59-8
Product Name Alternative
Antifection, Autophagy, Akt, Inhibitor, LDL, ERK, Endogenous Metabolite, mTOR, JNK, inhibit, MMP, NFκB, NFkB, NF-kB, NF-κB, Nuclear factor-kappaB, Nuclear factor-κB, PI3K, Tomatidine
Field of Research
Cell Biology, Metabolism Research, Signal Transduction
Purity
98.38% (May vary between batches)
Solubility
DMSO:2.86 mg/mL (6.88 mM) ;0.1 M HCL:< 1 mg/mL (insoluble)
Smiles
CC1C2C (CC3C4CCC5CC (O) CCC5 (C) C4CCC23C) OC11CCC (C) CN1
Molecular Formula
C27H45NO2
Molecular Weight
415.65
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tomatidine

Tomatidine is a 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group. It is an azaspiro compound, a 3beta-hydroxy steroid and an oxaspiro compound. It is a conjugate base of a tomatidine(1+). It derives from a hydride of a tomatidane.

CAS Number77-59-8
PubChem CID65576
IUPAC Name(1R,2S,4S,5'S,6S,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
Molecular FormulaC27H45NO2
Molecular Weight415.7
XLogP6.2
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count30
Formal Charge0
Complexity696
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
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
XYNPYHXGMWJBLV-VXPJTDKGSA-N
Chemical Structure
2D Structure
2D structure of Tomatidine
CAS: 77-59-8
CID: 65576
Formula: C27H45NO2
MW: 415.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.7
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass415.345029678
Monoisotopic Mass415.345029678
Topological Polar Surface Area41.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity696
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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