Tigogenin

CAT: 0127-OR1029462-02Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1029462-02Size:25 g

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CAS Number

77-60-1

Synonyms

(1R,2S,4S,5'R,6R,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'-oxane]-16-ol

Purity

98%

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)OC1

Chemical Information

Tigogenin

Tigogenin is a widely used steroidal sapogenin isolated from several plant species and used for synthesizing steroid drugs. It has a role as a gout suppressant and a plant metabolite.

CAS Number	77-60-1
PubChem CID	99516
IUPAC Name	(1R,2S,4S,5'R,6R,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'-oxane]-16-ol
Molecular Formula	C27H44O3
Molecular Weight	416.6
XLogP	6.5
Topological Polar Surface Area	38.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	30
Formal Charge	0
Complexity	694

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)OC1

InChI

InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

InChIKey

GMBQZIIUCVWOCD-MFRNJXNGSA-N

Chemical Structure

2D Structure

CAS: 77-60-1

CID: 99516

Formula: C27H44O3

MW: 416.6

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	416.6
XLogP3	6.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	416.32904526
Monoisotopic Mass	416.32904526
Topological Polar Surface Area	38.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	694
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
FT42775-01	Tigogenin
HY-N1403R	Tigogenin (Standard)
HY-N13461	Tigogenin acetate
TN8709-01	Tigogenin lactone

Tigogenin

Chemical Information

Alternative Products

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