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3-O-Methyl 4-Hydroxy Estradiol

CAT: 0572-TRC-M312610-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M312610-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
5976-66-9
Hazard Statement
Suspected of causing cancer; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
COc1ccc2[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CCc2c1O
Molecular Formula
C19 H26 O3
Molecular Weight
302.408
InChI
InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(22-2)18(21)14(11)4-3-13(12)15(19)6-8-17(19)20/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1
Additionnal Information
IUPAC name: (8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4,17-diol
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

(17beta)-3-Methoxyestra-1,3,5(10)-triene-4,17-diol
CAS Number5976-66-9
PubChem CID14475496
IUPAC Name(8R,9S,13S,14S,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4,17-diol
Molecular FormulaC19H26O3
Molecular Weight302.4
XLogP4
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity425
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)OC
InChI
InChI=1S/C19H26O3/c1-19-10-9-12-11-5-7-16(22-2)18(21)14(11)4-3-13(12)15(19)6-8-17(19)20/h5,7,12-13,15,17,20-21H,3-4,6,8-10H2,1-2H3/t12-,13-,15+,17+,19+/m1/s1
InChIKey
QREWTGIWXABZAC-PYEWSWHRSA-N
Chemical Structure
2D Structure
2D structure of (17beta)-3-Methoxyestra-1,3,5(10)-triene-4,17-diol
CAS: 5976-66-9
CID: 14475496
Formula: C19H26O3
MW: 302.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight302.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass302.18819469
Monoisotopic Mass302.18819469
Topological Polar Surface Area49.7 Ų
Heavy Atom Count22
Formal Charge0
Complexity425
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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