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Raloxifene 6-D-glucuronide D4

CAT: 0926-MR09925-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-MR09925-01Size:1 mg
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CAS Number
2021255-70-7
MDL Number
MFCD18643115
Smiles
[2H]C ([2H]) (Oc1ccc (cc1) C (=O) c2c (sc3cc (O[C@@H]4OC ([C@@H] (O) [C@@H] (O) C4O) C (=O) O) ccc23) c5ccc (O) cc5) C ([2H]) ([2H]) N6CCCCC6
Molecular Formula
C34H31NO10SD4
Molecular Weight
653.73 g/mol
Controlled
No

Chemical Information

Raloxifene 6-D-glucuronide D4
CAS Number2021255-70-7
PubChem CID172642148
IUPAC Name(3S,4R,6S)-3,4,5-trihydroxy-6-[[2-(4-hydroxyphenyl)-3-[4-(1,1,2,2-tetradeuterio-2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-6-yl]oxy]oxane-2-carboxylic acid
Molecular FormulaC34H35NO10S
Molecular Weight653.7
XLogP2.3
Topological Polar Surface Area194
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count46
Formal Charge0
Complexity1010
SMILES
[2H]C([2H])(C([2H])([2H])OC1=CC=C(C=C1)C(=O)C2=C(SC3=C2C=CC(=C3)O[C@H]4C([C@@H]([C@@H](C(O4)C(=O)O)O)O)O)C5=CC=C(C=C5)O)N6CCCCC6
InChI
InChI=1S/C34H35NO10S/c36-21-8-4-20(5-9-21)32-26(27(37)19-6-10-22(11-7-19)43-17-16-35-14-2-1-3-15-35)24-13-12-23(18-25(24)46-32)44-34-30(40)28(38)29(39)31(45-34)33(41)42/h4-13,18,28-31,34,36,38-40H,1-3,14-17H2,(H,41,42)/t28-,29+,30?,31?,34-/m1/s1/i16D2,17D2
InChIKey
MZPMSLSINDGEPM-GIHHHJMUSA-N
Chemical Structure
2D Structure
2D structure of Raloxifene 6-D-glucuronide D4
CAS: 2021255-70-7
CID: 172642148
Formula: C34H35NO10S
MW: 653.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.7
XLogP32.3
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass653.22327447
Monoisotopic Mass653.22327447
Topological Polar Surface Area194 Ų
Heavy Atom Count46
Formal Charge0
Complexity1010
Isotope Atom Count4
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
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294567-01Raloxifene 6-D-glucuronide D4
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