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Agigenin

CAT: 0926-FCA33276-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FCA33276-01Size:1 mg
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CAS Number
55332-76-8
Smiles
CC1CCC2 (C (C3C (O2) CC4C3 (CCC5C4CC (C6C5 (CC (C (C6) O) O) C) O) C) C) OC1
Molecular Formula
C27H44O5
Molecular Weight
448.6 g/mol
Controlled
No

Chemical Information

Spirostan-2,3,6-triol, (2alpha,3beta,5alpha,6beta,25R)-

Agigenin is an oxaspiro compound that is (25R)-5alpha-spirostan substituted by hydroxy groups at positions 2, 3 and 6 (the 2alpha,3beta,6beta stereoisomer). It has a role as a metabolite and an antineoplastic agent. It is a 3beta-hydroxy steroid, a 2alpha-hydroxy steroid, an oxaspiro compound and an organic heterohexacyclic compound. It derives from a hydride of a (25R)-5alpha-spirostan.

CAS Number55332-76-8
PubChem CID44566818
IUPAC Name(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-15,16,19-triol
Molecular FormulaC27H44O5
Molecular Weight448.6
XLogP4.2
Topological Polar Surface Area79.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count32
Formal Charge0
Complexity758
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]4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O)O)C)O)C)C)OC1
InChI
InChI=1S/C27H44O5/c1-14-5-8-27(31-13-14)15(2)24-23(32-27)11-18-16-9-20(28)19-10-21(29)22(30)12-26(19,4)17(16)6-7-25(18,24)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16-,17+,18+,19-,20-,21-,22-,23+,24+,25+,26-,27-/m1/s1
InChIKey
FYRLHXNMINIDCB-LEGLVIAUSA-N
Chemical Structure
2D Structure
2D structure of Spirostan-2,3,6-triol, (2alpha,3beta,5alpha,6beta,25R)-
CAS: 55332-76-8
CID: 44566818
Formula: C27H44O5
MW: 448.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight448.6
XLogP34.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass448.31887450
Monoisotopic Mass448.31887450
Topological Polar Surface Area79.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity758
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
162556Agigenin

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