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Cortisol 21-Benzoate

CAT: 0572-TRC-C696310-5MGSize: 5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C696310-5MGSize:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
74669-84-4
Synonyms
(11beta)-21-(Benzoyloxy)-11,17-dihydroxy-pregn-4-ene-3,20-dione; 21-Benzoyl Cortisol;
Hazard Statement
No Data Available
Smiles
C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)COC(=O)c5ccccc5)[C@@]4(C)C[C@H](O)[C@H]23
Molecular Formula
C28H34O6
Molecular Weight
466.57
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Cortisol 21-Benzoate
CAS Number74669-84-4
PubChem CID40824255
IUPAC Name[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] benzoate
Molecular FormulaC28H34O6
Molecular Weight466.6
XLogP3.8
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count34
Formal Charge0
Complexity903
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)C5=CC=CC=C5)O)C)O
InChI
InChI=1S/C28H34O6/c1-26-12-10-19(29)14-18(26)8-9-20-21-11-13-28(33,27(21,2)15-22(30)24(20)26)23(31)16-34-25(32)17-6-4-3-5-7-17/h3-7,14,20-22,24,30,33H,8-13,15-16H2,1-2H3/t20-,21-,22-,24+,26-,27-,28-/m0/s1
InChIKey
XHRJCMVVIQIIGO-YGZHYJPASA-N
Chemical Structure
2D Structure
2D structure of Cortisol 21-Benzoate
CAS: 74669-84-4
CID: 40824255
Formula: C28H34O6
MW: 466.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.6
XLogP33.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass466.23553880
Monoisotopic Mass466.23553880
Topological Polar Surface Area101 Ų
Heavy Atom Count34
Formal Charge0
Complexity903
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
007044Cortisol 21-Benzoate
RM-H040317-01Cortisol 21-Sulfate
sc-500855Cortisol 21-Mesylate
271448-0121-Deoxy cortisol
445041-01Cortisol 21-Tosylate
445040-01Cortisol 21-Thiolacetate
445038-01Cortisol 17,21-diacetate
YCA49912-01Cortisol 21-M-maleimidobenzoate
CS-O-10926Cortisol 21-Sulfate Potassium Salt
HY-141914S-01Cortisol-21-glucuronide-d4 (sodium)

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