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17βH-Gitoxigenin

CAT: 0931-TN7588-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TN7588-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4433-59-4
Bioactivity
17βH-Gitoxigenin, a compound isolated from cell suspension cultures of Stropanthus divaricatus [1]
Smiles
C[C@@]12[C@@](O)([C@]3([C@](CC1)([C@]4(C)[C@](CC3)(C[C@@H](O)CC4)[H])[H])[H])C[C@H](O)[C@H]2C=5COC(=O)C5
Molecular Formula
C23H34O5
Molecular Weight
390.51
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

17alpha-Gitoxigenin
CAS Number4433-59-4
PubChem CID102067281
IUPAC Name3-[(3S,5R,8R,9S,10S,13R,14S,16S,17S)-3,14,16-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular FormulaC23H34O5
Molecular Weight390.5
XLogP1.6
Topological Polar Surface Area87
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count28
Formal Charge0
Complexity718
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@H]4C5=CC(=O)OC5)O)O)C)O
InChI
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16+,17-,18+,20-,21+,22-,23+/m1/s1
InChIKey
PVAMXWLZJKTXFW-HQHMQNHSSA-N
Chemical Structure
2D Structure
2D structure of 17alpha-Gitoxigenin
CAS: 4433-59-4
CID: 102067281
Formula: C23H34O5
MW: 390.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight390.5
XLogP31.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass390.24062418
Monoisotopic Mass390.24062418
Topological Polar Surface Area87 Ų
Heavy Atom Count28
Formal Charge0
Complexity718
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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