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6Beta-Hydroxy-17Beta-estradiol 17-Valerate

CAT: 0572-TRC-H941875-2.5MGSize: 2.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-H941875-2.5MGSize:2.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1313382-32-9
Synonyms
(6beta,17beta)-Estra-1,3,5(10)-triene-3,6,17-triol 17-Pentanoate; 6beta-Hydroxy-17beta-estradiol Valerate; (17beta)-Valeryloxyestra-1,3,5(10)-triene-3,6beta-diol Valerate;
Hazard Statement
Suspected of causing cancer; UN number: UN3077; Packing Group: III
Smiles
CCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)c4cc(O)ccc4[C@H]3CC[C@]12C
Molecular Formula
C23H32O4
Molecular Weight
372.5
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

6b-Hydroxy-17b-estradiol 17-Valerate
CAS Number1313382-32-9
PubChem CID92029218
IUPAC Name[(6R,8R,9S,13S,14S,17S)-3,6-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
Molecular FormulaC23H32O4
Molecular Weight372.5
XLogP4.6
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count27
Formal Charge0
Complexity548
SMILES
CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C3C=CC(=C4)O)O)C
InChI
InChI=1S/C23H32O4/c1-3-4-5-22(26)27-21-9-8-19-17-13-20(25)18-12-14(24)6-7-15(18)16(17)10-11-23(19,21)2/h6-7,12,16-17,19-21,24-25H,3-5,8-11,13H2,1-2H3/t16-,17-,19+,20-,21+,23+/m1/s1
InChIKey
PRZIFAMBDFWLSI-XOJSAPGMSA-N
Chemical Structure
2D Structure
2D structure of 6b-Hydroxy-17b-estradiol 17-Valerate
CAS: 1313382-32-9
CID: 92029218
Formula: C23H32O4
MW: 372.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.5
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass372.23005950
Monoisotopic Mass372.23005950
Topological Polar Surface Area66.8 Ų
Heavy Atom Count27
Formal Charge0
Complexity548
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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NCC38232-016Beta-Hydroxy-17beta-estradiol 17-valerate
NCC38226-016Alpha-Hydroxy-17beta-estradiol 17-valerate
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438869-016-Oxo-17beta-estradiol 17-Valerate
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