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Adigoside

CAT: 0931-T29658-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T29658-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14259-51-9
Target
Others
Related Pathways
Others
Bioactivity
Adigoside is a bioactive chemical.
Smiles
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@H]([C@H](C[C@@]34O)OC(=O)CC(C)C)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1
Molecular Formula
C35H54O9
Molecular Weight
618.8
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Adigoside
CAS Number14259-51-9
PubChem CID91809642
IUPAC Name[(3S,5R,8R,9S,10S,13R,14R,16S,17R)-14-hydroxy-3-[(2R,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] 3-methylbutanoate
Molecular FormulaC35H54O9
Molecular Weight618.8
XLogP3.6
Topological Polar Surface Area121
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity1140
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)CC(C)C)O)C)C)OC)O
InChI
InChI=1S/C35H54O9/c1-19(2)13-29(37)44-27-17-35(39)25-8-7-22-15-23(43-30-16-26(40-6)32(38)20(3)42-30)9-11-33(22,4)24(25)10-12-34(35,5)31(27)21-14-28(36)41-18-21/h14,19-20,22-27,30-32,38-39H,7-13,15-18H2,1-6H3/t20-,22-,23+,24+,25-,26-,27+,30+,31+,32-,33+,34-,35-/m1/s1
InChIKey
UHDLSEIMWUMGBH-VBNCLFQNSA-N
Chemical Structure
2D Structure
2D structure of Adigoside
CAS: 14259-51-9
CID: 91809642
Formula: C35H54O9
MW: 618.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.8
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count8
Exact Mass618.37678330
Monoisotopic Mass618.37678330
Topological Polar Surface Area121 Ų
Heavy Atom Count44
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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