9,11-Didehydrooestriol

CAT: 0024-sc-227150Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-227150Size:5 mg

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CAS Number

246021-20-5

Chemical Information

9,11-Didehydrooestriol

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CAS Number	246021-20-5
PubChem CID	9925903
IUPAC Name	(8S,13S,14S,16R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,16,17-triol
Molecular Formula	C18H22O3
Molecular Weight	286.4
XLogP	2.4
Topological Polar Surface Area	60.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	21
Formal Charge	0
Complexity	459

SMILES

C[C@]12CC=C3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O

InChI

InChI=1S/C18H22O3/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/h3,5-6,8,14-17,19-21H,2,4,7,9H2,1H3/t14-,15+,16-,17+,18+/m1/s1

InChIKey

ZWHFPHWLYUMTGY-WKULXVSPSA-N

Chemical Structure

2D Structure

CAS: 246021-20-5

CID: 9925903

Formula: C18H22O3

MW: 286.4

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	286.4
XLogP3	2.4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	286.15689456
Monoisotopic Mass	286.15689456
Topological Polar Surface Area	60.7 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	459
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-201246	9α,11β-PGF2 (9α,11β-Prostaglandin F2)
sc-201246B	9α,11β-PGF2 (9α,11β-Prostaglandin F2)
sc-201246A	9α,11β-PGF2 (9α,11β-Prostaglandin F2)
sc-133063	IL-11 (A-9)
sc-499650	9 (11) -Dehydromestranol
sc-396215	Δ9,11-Eplerenone
sc-500322	9-Desfluoro-11-dehydroxy-9 (11) -ene Triamcinolone Acetonide
sc-133063 AC	IL-11 (A-9) AC
sc-133063 PE	IL-11 (A-9) PE
sc-201244A	9β,11α-Prostaglandin F2