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4-Formyl-17beta-estradiol

CAT: 0572-TRC-F700320-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-F700320-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
123715-79-7
Synonyms
(17β)-3,17-Dihydroxy-,Estra-1,3,5(10)-triene-4-carboxaldehyde;
Hazard Statement
No Data Available
Smiles
C[C@@]12[C@]([C@]3([C@@](C=4C(CC3)=C(C=O)C(O)=CC4)(CC1)[H])[H])(CC[C@@H]2O)[H]
Molecular Formula
C19H24O3
Molecular Weight
300.4
InChI
InChI=1S/C19H24O3/c1-19-9-8-13-11-4-6-17(21)15(10-20)12(11)2-3-14(13)16(19)5-7-18(19)22/h4,6,10,13-14,16,18,21-22H,2-3,5,7-9H2,1H3/t13-,14-,16+,18+,19+/m1/s1
Additionnal Information
IUPAC name: (8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-4-carbaldehyde
Shipping Conditions
Room Temperature

Chemical Information

4-Formyl-17beta-estradiol
CAS Number123715-79-7
PubChem CID11722342
IUPAC Name(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-4-carbaldehyde
Molecular FormulaC19H24O3
Molecular Weight300.4
XLogP4
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count22
Formal Charge0
Complexity450
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4C=O)O
InChI
InChI=1S/C19H24O3/c1-19-9-8-13-11-4-6-17(21)15(10-20)12(11)2-3-14(13)16(19)5-7-18(19)22/h4,6,10,13-14,16,18,21-22H,2-3,5,7-9H2,1H3/t13-,14-,16+,18+,19+/m1/s1
InChIKey
GUJSHAHJIQWGNF-AFTVQHQSSA-N
Chemical Structure
2D Structure
2D structure of 4-Formyl-17beta-estradiol
CAS: 123715-79-7
CID: 11722342
Formula: C19H24O3
MW: 300.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.4
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass300.17254462
Monoisotopic Mass300.17254462
Topological Polar Surface Area57.5 Ų
Heavy Atom Count22
Formal Charge0
Complexity450
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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