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Conjugated Estrogen

CAT: 0024-sc-357319Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-357319Size:25 mg
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CAS Number
12126-59-9

Chemical Information

Estrogens, Conjugated

Conjugated Estrogens can cause cancer according to California Labor Code. It can cause developmental toxicity according to state or federal government labeling requirements.

CAS Number12126-59-9
PubChem CID45357473
IUPAC Namesodium [(13S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate
Molecular FormulaC18H21NaO5S
Molecular Weight372.4
Topological Polar Surface Area91.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count25
Formal Charge0
Complexity630
SMILES
C[C@]12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14?,15?,16?,18-;/m0./s1
InChIKey
VUCAHVBMSFIGAI-TWCWWGPMSA-M
Chemical Structure
2D Structure
2D structure of Estrogens, Conjugated
CAS: 12126-59-9
CID: 45357473
Formula: C18H21NaO5S
MW: 372.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight372.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass372.10073922
Monoisotopic Mass372.10073922
Topological Polar Surface Area91.9 Ų
Heavy Atom Count25
Formal Charge0
Complexity630
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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