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Equilin 3-Benzoate

CAT: 0572-TRC-E592805-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E592805-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6030-80-4
Synonyms
3-(Benzoyloxy)-estra-1,3,5(10),7-tetraen-17-one; 3-Hydroxy-estra-1,3,5(10),7-tetraen-17-one Benzoate
Hazard Statement
No Data Available
Smiles
C[C@]12CC[C@H]3C(=CCc4cc(OC(=O)c5ccccc5)ccc34)[C@@H]1CCC2=O
Molecular Formula
C25H24O3
Molecular Weight
372.46
Shipping Conditions
Room Temperature

Chemical Information

Equilin benzoate
CAS Number6030-80-4
PubChem CID111132
IUPAC Name[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] benzoate
Molecular FormulaC25H24O3
Molecular Weight372.5
XLogP4.7
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count28
Formal Charge0
Complexity673
SMILES
C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)OC(=O)C5=CC=CC=C5)[C@@H]1CCC2=O
InChI
InChI=1S/C25H24O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8-10,15,20,22H,7,11-14H2,1H3/t20-,22+,25+/m1/s1
InChIKey
UIXFQXUDHNMOTI-KJWPAHLWSA-N
Chemical Structure
2D Structure
2D structure of Equilin benzoate
CAS: 6030-80-4
CID: 111132
Formula: C25H24O3
MW: 372.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.5
XLogP34.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass372.17254462
Monoisotopic Mass372.17254462
Topological Polar Surface Area43.4 Ų
Heavy Atom Count28
Formal Charge0
Complexity673
Isotope Atom Count0
Defined Atom Stereocenter Count3
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
MBS6082733-01Equilin 3-Benzoate
sc-234863Equilin benzoate
RM-E172103-01Equilin Impurity 3; Trendione
CS-T-21890Equilin 3-Sulfate Sodium
274992-01Equilin 3-sulfate sodium salt
MBS6056641-0117beta-Dihydro Equilin 3-Sulfate
GC7067-1mgEquilin 3-O-β-D-glucuronide
BICL2221-01Equilin 3-O-ß-D-glucuronide
sc-49884417α-Dihydro Equilin 3-Sulfate
00974417β-Dihydro Equilin 3-Sulfate

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