2,4-Dibromo-16α-hydroxyestrone

CAT: 0024-sc-209320Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-209320Size:10 mg

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CAS Number

79258-14-3

Chemical Information

2,4-Dibromo-16a-hydroxyestrone

CAS Number	79258-14-3
PubChem CID	29978048
IUPAC Name	(8R,9S,13S,14S,16R)-2,4-dibromo-3,16-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Molecular Formula	C18H20Br2O3
Molecular Weight	444.2
XLogP	4.4
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	23
Formal Charge	0
Complexity	512

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O)CCC4=C(C(=C(C=C34)Br)O)Br

InChI

InChI=1S/C18H20Br2O3/c1-18-5-4-8-9(12(18)7-14(21)17(18)23)2-3-10-11(8)6-13(19)16(22)15(10)20/h6,8-9,12,14,21-22H,2-5,7H2,1H3/t8-,9+,12-,14+,18-/m0/s1

InChIKey

JTPNAPKUXFXZOQ-GYYZZVMYSA-N

Chemical Structure

2D Structure

CAS: 79258-14-3

CID: 29978048

Formula: C18H20Br2O3

MW: 444.2

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	444.2
XLogP3	4.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	443.97587
Monoisotopic Mass	441.97792
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	512
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-208869	16α-Hydroxyestrone 16-β-D-Glucuronide
sc-277674	4,16-Dibromo[2.2]paracyclophane
sc-277689	4,4'-Dibromo-2,2'-bipyridine
sc-485842	4,4'-Dibromo-2,2'-bithiophene
sc-265922	2,2-Dibromo-4'-fluoroacetophenone
sc-290535A	4,6-Dibromo-2-methylquinoline
sc-481684	2,4-Dibromo-3-nitropyridine
sc-299588	4,5-Dibromo-2-furaldehyde
sc-290560A	4,7-Dibromo-2-methylquinoline
sc-290561A	4,7-Dibromo-2-phenylquinoline