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Tomatidine hydrochloride

CAT: 1407-AB2347Size: 20 mgDry Ice: NoHazardous: No
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CAT#:1407-AB2347Size:20 mg
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CAS Number
6192-62-7
Purity
98% (HPLC)
Molecular Formula
C27H46ClNO2
Molecular Weight
452.12

Chemical Information

Tomatidine hydrochloride

See also: Tomatidine (annotation moved to); 5alpha-Tomatidan-3beta-ol (annotation moved to).

CAS Number6192-62-7
PubChem CID60196284
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;hydrochloride
Molecular FormulaC27H46ClNO2
Molecular Weight452.1
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count31
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.Cl
InChI
InChI=1S/C27H45NO2.ClH/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;1H/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-;/m0./s1
InChIKey
SXXHVPYRDFJKPG-VXJLCZPPSA-N
Chemical Structure
2D Structure
2D structure of Tomatidine hydrochloride
CAS: 6192-62-7
CID: 60196284
Formula: C27H46ClNO2
MW: 452.1
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass451.3217074
Monoisotopic Mass451.3217074
Topological Polar Surface Area41.5 Ų
Heavy Atom Count31
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 Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
TB0825-0025Tomatidine hydrochloride
HY-N2149A-01Tomatidine (hydrochloride)
A22284-5Tomatidine hydrochloride 5mg
A22284-10Tomatidine hydrochloride 10mg
TRC-T538500-100MGTomatidine Hydrochloride, >85%
A22284-25Tomatidine hydrochloride 25mg
372029Tomatidine hydrochloride discontinued

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