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Estrone Enol Diacetate

CAT: 0572-TRC-E668950-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-E668950-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20592-42-1
Synonyms
Estra-1,3,5(10),16-tetraene-3,17-diol Diacetate ; NSC 97079; 1,3,5(10),16-ESTRATETRAEN-3,17-DIOL 3,17-DIACETATE
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CC(=O)OC1=CC[C@H]2[C@@H]3CCc4cc(OC(=O)C)ccc4[C@H]3CC[C@]12C
Molecular Formula
C22H26O4
Molecular Weight
354.44
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Estra-1,3,5(10),16-tetraene-3,17-diol, 3,17-diacetate

See also: Estra-1,3,5(10),16-tetraene-3,17-diol diacetate (annotation moved to).

CAS Number20592-42-1
PubChem CID12598316
IUPAC Name[(8R,9S,13S,14S)-3-acetyloxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
Molecular FormulaC22H26O4
Molecular Weight354.4
XLogP4.5
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity624
SMILES
CC(=O)OC1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)OC(=O)C)C
InChI
InChI=1S/C22H26O4/c1-13(23)25-16-5-7-17-15(12-16)4-6-19-18(17)10-11-22(3)20(19)8-9-21(22)26-14(2)24/h5,7,9,12,18-20H,4,6,8,10-11H2,1-3H3/t18-,19-,20+,22+/m1/s1
InChIKey
KPJNGUPMJAHAND-JBPLPALLSA-N
Chemical Structure
2D Structure
2D structure of Estra-1,3,5(10),16-tetraene-3,17-diol, 3,17-diacetate
CAS: 20592-42-1
CID: 12598316
Formula: C22H26O4
MW: 354.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight354.4
XLogP34.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass354.18310931
Monoisotopic Mass354.18310931
Topological Polar Surface Area52.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity624
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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