Ethynodiol-d6

CAT: 0926-BAA23193-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-BAA23193-02Size:10 mg

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CAS Number

1231-93-2

MDL Number

MFCD00271613

Smiles

CC12CCC3C (C1CCC2 (C#C) O) CCC4=CC (CCC34) O

Molecular Formula

C20H28O2

Molecular Weight

300.4 g/mol

Controlled

Chemical Information

Ethynodiol

Ethynodiol is a 17beta-hydroxy steroid, a 3beta-hydroxy steroid and a terminal acetylenic compound. It has a role as a progestin.

CAS Number	1231-93-2
PubChem CID	14687
IUPAC Name	(3S,8R,9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
Molecular Formula	C20H28O2
Molecular Weight	300.4
XLogP	3.1
Topological Polar Surface Area	40.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	22
Formal Charge	0
Complexity	555

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C[C@H](CC[C@H]34)O

InChI

InChI=1S/C20H28O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,14-18,21-22H,4-11H2,2H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1

InChIKey

JYILPERKVHXLNF-QMNUTNMBSA-N

Chemical Structure

2D Structure

CAS: 1231-93-2

CID: 14687

Formula: C20H28O2

MW: 300.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	300.4
XLogP3	3.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	300.208930132
Monoisotopic Mass	300.208930132
Topological Polar Surface Area	40.5 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	555
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
sc-496347	Ethynodiol-d6
TRC-E932120-50MG	Ethynodiol
B1508-S	Ethynodiol diacetate
RM-E070006-01	α-Ethynodiol Diacetate

Ethynodiol-d6

Chemical Information

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