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Equilin 3-O-β-D-glucuronide

CAT: 0862-GC7067-5mgSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0862-GC7067-5mgSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
76663-60-0
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Chemical Information

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CAS Number76663-60-0
PubChem CID71316390
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC24H28O8
Molecular Weight444.5
XLogP1.4
Topological Polar Surface Area134
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Heavy Atom Count32
Formal Charge0
Complexity810
SMILES
C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[C@@H]1CCC2=O
InChI
InChI=1S/C24H28O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3-5,10,14,16,18-21,23,26-28H,2,6-9H2,1H3,(H,29,30)/t14-,16+,18+,19+,20-,21+,23-,24+/m1/s1
InChIKey
MQWRHMGEKSDVPS-WXWKMSCZSA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
CAS: 76663-60-0
CID: 71316390
Formula: C24H28O8
MW: 444.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight444.5
XLogP31.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count8
Rotatable Bond Count3
Exact Mass444.17841785
Monoisotopic Mass444.17841785
Topological Polar Surface Area134 Ų
Heavy Atom Count32
Formal Charge0
Complexity810
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
BICL2221-01Equilin 3-O-ß-D-glucuronide
sc-471351Equilin 3-O-β-D-glucuronide sodium salt
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