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16-Epiestriol-d6

CAT: 0024-sc-206280Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-206280Size:1 mg
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CAS Number
221093-41-0

Chemical Information

16-Epiestriol-d6
CAS Number221093-41-0
PubChem CID71316353
IUPAC Name(8R,9S,13S,14S,16S,17R)-2,4,15,15,16,17-hexadeuterio-13-methyl-7,8,9,11,12,14-hexahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
Molecular FormulaC18H24O3
Molecular Weight294.4
XLogP2.5
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity411
SMILES
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C([C@]([C@]4([2H])O)([2H])O)([2H])[2H])C)C(=C1O)[2H]
InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,17+,18+/m1/s1/i3D,8D,9D2,16D,17D
InChIKey
PROQIPRRNZUXQM-BRKOECIYSA-N
Chemical Structure
2D Structure
2D structure of 16-Epiestriol-d6
CAS: 221093-41-0
CID: 71316353
Formula: C18H24O3
MW: 294.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight294.4
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass294.210205099
Monoisotopic Mass294.210205099
Topological Polar Surface Area60.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity411
Isotope Atom Count6
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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