Nylestriol

CAT: 0127-BUP13496-04Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP13496-04Size:50 mg

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CAS Number

39791-20-3

Synonyms

Nilestriolum, Lilly 49825, LY 49825, LY-49825, LY49825

Purity

=98%

Smiles

C[C@@]12[C@]([C@]3([C@](CC1)(C=4C(CC3)=CC(OC5CCCC5)=CC4)[H])[H])(C[C@@H](O)[C@]2(C#C)O)[H]

Chemical Information

Nilestriol

CAS Number	39791-20-3
PubChem CID	38346
IUPAC Name	(8R,9S,13S,14S,16R,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
Molecular Formula	C25H32O3
Molecular Weight	380.5
XLogP	4.3
Topological Polar Surface Area	49.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	28
Formal Charge	0
Complexity	645

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@]2(C#C)O)O)CCC4=C3C=CC(=C4)OC5CCCC5

InChI

InChI=1S/C25H32O3/c1-3-25(27)23(26)15-22-21-10-8-16-14-18(28-17-6-4-5-7-17)9-11-19(16)20(21)12-13-24(22,25)2/h1,9,11,14,17,20-23,26-27H,4-8,10,12-13,15H2,2H3/t20-,21-,22+,23-,24+,25+/m1/s1

InChIKey

CHZJRGNDJLJLAW-RIQJQHKOSA-N

Chemical Structure

2D Structure

CAS: 39791-20-3

CID: 38346

Formula: C25H32O3

MW: 380.5

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	380.5
XLogP3	4.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	380.23514488
Monoisotopic Mass	380.23514488
Topological Polar Surface Area	49.7 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	645
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
T20744-01	Nylestriol

Nylestriol

Chemical Information

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