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Raloxifene 4’-Glucuronide

CAT: 0572-TRC-R100020-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-R100020-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
182507-22-8
Hazard Statement
Suspected of causing cancer; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
O[C@@H]1[C@@H](O)[C@H](Oc2ccc(cc2)c3sc4cc(O)ccc4c3C(=O)c5ccc(OCCN6CCCCC6)cc5)O[C@@H]([C@H]1O)C(=O)O
Molecular Formula
C34H35NO10S
Molecular Weight
649.71
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Raloxifene 4'-glucuronide
CAS Number182507-22-8
PubChem CID9917566
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenoxy]oxane-2-carboxylic acid
Molecular FormulaC34H35NO10S
Molecular Weight649.7
XLogP2.3
Topological Polar Surface Area194
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity1010
SMILES
C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
InChI
InChI=1S/C34H35NO10S/c36-21-8-13-24-25(18-21)46-32(20-6-11-23(12-7-20)44-34-30(40)28(38)29(39)31(45-34)33(41)42)26(24)27(37)19-4-9-22(10-5-19)43-17-16-35-14-2-1-3-15-35/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)/t28-,29-,30+,31-,34+/m0/s1
InChIKey
VHXYPEXOSLGZKH-WKRHDJAJSA-N
Chemical Structure
2D Structure
2D structure of Raloxifene 4'-glucuronide
CAS: 182507-22-8
CID: 9917566
Formula: C34H35NO10S
MW: 649.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight649.7
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass649.19816749
Monoisotopic Mass649.19816749
Topological Polar Surface Area194 Ų
Heavy Atom Count46
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count5
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
sc-222242ARaloxifene 4'-Glucuronide
AR-R01055-01Raloxifene-4'-glucuronide
sc-219926Raloxifene-d4 4'-Glucuronide
MR07277Raloxifene 4'-D-glucuronide
HY-135582SRaloxifene 4'-glucuronide-d4
MR09924-01Raloxifene 4'-D-glucuronide D4
AR-R01059-01Raloxifene-4'-Glucuronide Lithium Salt
HY-135582S1-01Raloxifene 4'-glucuronide-d4 (lithium)
BICL2515-01Raloxifene 4'-O-ß-D-glucuronide
HY-135581Raloxifene 6-glucuronide

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