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Desacetyl bisacodyl β-D-glucuronide

CAT: 0926-GBA05047-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-GBA05047-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
31050-47-2
Smiles
C1=CC=NC (=C1) C (C2=CC=C (C=C2) O) C3=CC=C (C=C3) OC4C (C (C (C (O4) C (=O) O) O) O) O
Molecular Formula
C24H23NO8
Molecular Weight
453.4 g/mol
Controlled
No

Chemical Information

Desacetyl Bisacodyl b-D-Glucuronide
CAS Number31050-47-2
PubChem CID71315565
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(4-hydroxyphenyl)-pyridin-2-ylmethyl]phenoxy]oxane-2-carboxylic acid
Molecular FormulaC24H23NO8
Molecular Weight453.4
XLogP2
Topological Polar Surface Area150
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Heavy Atom Count33
Formal Charge0
Complexity634
SMILES
C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C24H23NO8/c26-15-8-4-13(5-9-15)18(17-3-1-2-12-25-17)14-6-10-16(11-7-14)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h1-12,18-22,24,26-29H,(H,30,31)/t18?,19-,20-,21+,22-,24+/m0/s1
InChIKey
RRVPDCNRRXUDQK-JZOWGYKDSA-N
Chemical Structure
2D Structure
2D structure of Desacetyl Bisacodyl b-D-Glucuronide
CAS: 31050-47-2
CID: 71315565
Formula: C24H23NO8
MW: 453.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight453.4
XLogP32
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count6
Exact Mass453.14236669
Monoisotopic Mass453.14236669
Topological Polar Surface Area150 Ų
Heavy Atom Count33
Formal Charge0
Complexity634
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
sc-499875Desacetyl Bisacodyl β-D-Glucuronide
MBS6031477-01Desacetyl Bisacodyl beta-D-Glucuronide
TRC-D288650-100MGDesacetyl Bisacodyl b-D-Glucuronide
446193-01Desacetyl Bisacodyl β-D-Glucuronide Methyl Ester
CS-O-43990Desacetyl Bisacodyl-beta-D-Glucuronide-D8
446192Desacetyl Bisacodyl β-D-Glucuronide Labeled (Maybe d12, d11, or d10)
TRC-D288652-25MGDesacetyl Bisacodyl beta-D-Glucuronide Labeled(Maybe d12, d11, or d10)
T78380-01Desacetyl bisacodyl
008243-01Desacetyl Bisacodyl (Bisacodyl Related Compound A)
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