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2-Iodoestradiol

CAT: 0013-GTR19199891-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199891-01Size:25 mg
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Description
2-Iodoestradiol
CAS Number
24381-12-2
Field of Research
Metabolism Research
Smiles
C[C@@]12[C@] ([C@]3 ([C@@] (C=4C (CC3) =CC (O) =C (I) C4) (CC1) [H]) [H]) (CC[C@@H]2O) [H]
Molecular Formula
C18H23IO2
Molecular Weight
398.28
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(17beta)-2-Iodoestra-1,3,5(10)-triene-3,17-diol

RN given refers to unlabeled cpd

CAS Number24381-12-2
PubChem CID68574
IUPAC Name(8R,9S,13S,14S,17S)-2-iodo-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Molecular FormulaC18H23IO2
Molecular Weight398.3
XLogP4.7
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity414
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)I)O
InChI
InChI=1S/C18H23IO2/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-16(20)15(19)9-13(10)11/h8-9,11-12,14,17,20-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1
InChIKey
JZYOQPBSKIOCIK-XSSYPUMDSA-N
Chemical Structure
2D Structure
2D structure of (17beta)-2-Iodoestra-1,3,5(10)-triene-3,17-diol
CAS: 24381-12-2
CID: 68574
Formula: C18H23IO2
MW: 398.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight398.3
XLogP34.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass398.07428
Monoisotopic Mass398.07428
Topological Polar Surface Area40.5 Ų
Heavy Atom Count21
Formal Charge0
Complexity414
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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