Equilin-d4

CAT: 1596-AR-E10149-04Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E10149-04Size:100 Units

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CAS Number

285979-79-5

Synonyms

(9S,13S,14S) -2,4,16,16-tetradeuterio-3-hydroxy-13-methyl-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-17-one 7-dehydroestrone-d4

Molecular Formula

C18H16D4O2

Molecular Weight

272.38

API Name

Equilin

Chemical Information

3-Hydroxy(2,4,16,16-~2~H_4_)estra-1,3,5(10),7-tetraen-17-one

CAS Number	285979-79-5
PubChem CID	71311464
IUPAC Name	(9S,13S,14S)-2,4,16,16-tetradeuterio-3-hydroxy-13-methyl-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-17-one
Molecular Formula	C18H20O2
Molecular Weight	272.4
XLogP	2.9
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	20
Formal Charge	0
Complexity	466

SMILES

[2H]C1=CC2=C(CC=C3[C@@H]2CC[C@]4([C@H]3CC(C4=O)([2H])[2H])C)C(=C1O)[2H]

InChI

InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1/i3D,7D2,10D

InChIKey

WKRLQDKEXYKHJB-DLIXUXMWSA-N

Chemical Structure

2D Structure

CAS: 285979-79-5

CID: 71311464

Formula: C18H20O2

MW: 272.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	272.4
XLogP3	2.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	272.171436860
Monoisotopic Mass	272.171436860
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	466
Isotope Atom Count	4
Defined Atom Stereocenter Count	3
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
AR-E01653-01	Equilin
AR-E01659-01	17-beta-Dihydro Equilin
AR-E01652-01	Equilin 3-Sulfate Sodium Salt
AR-E01658-01	17?-Dihydro Equilin 3-Sulfate Sodium Salt
AR-E10145-01	17a-Dihydro Equilin 3-Sulfate Sodium Salt
AR-E10141-01	Equilenin-d4 Sulfate Sodium Salt
AR-E01654-01	Equilin 3-O-beta-D-Glucuronide Sodium Salt
AR-C07091-01	Chidamide-d4 (Tucidinostat-d4)
AR-S09773-01	Sacubitrilat-d4 (LBQ657-d4)
AR-C01097-01	Calcipotriol-d4 (Calcipotriene-d4)

Catalog	Name
HY-B1176S-01	Equilin-d4
CS-EO-03531	Equilin sulphate D4
sc-234864	Equilin-2,4,16,16-d4
HY-132641S-01	Equilin 3-Sulfate-d4 (sodium salt)
MBS6117952-01	Equilin