Allylestrenol

CAT: 0926-FA55289Size: 500 mgDry Ice: NoHazardous: No

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CAT#:0926-FA55289Size:500 mg

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CAS Number

432-60-0

Synonyms

13-Methyl-17-prop-2-enyl-2,3,6,7,8,9,1,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

MDL Number

MFCD00198957

Smiles

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

Molecular Formula

C21H32O

Molecular Weight

300.48 g/mol

Controlled

Chemical Information

Allylestrenol

Allylestrenol is a steroid. It derives from a hydride of an estrane.

CAS Number	432-60-0
PubChem CID	235905
IUPAC Name	(8R,9S,10R,13S,14S,17R)-13-methyl-17-prop-2-enyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
Molecular Formula	C21H32O
Molecular Weight	300.5
XLogP	5.3
Topological Polar Surface Area	20.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Heavy Atom Count	22
Formal Charge	0
Complexity	492

SMILES

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

InChI

InChI=1S/C21H32O/c1-3-12-21(22)14-11-19-18-9-8-15-6-4-5-7-16(15)17(18)10-13-20(19,21)2/h3,6,16-19,22H,1,4-5,7-14H2,2H3/t16-,17+,18+,19-,20-,21-/m0/s1

InChIKey

ATXHVCQZZJYMCF-XUDSTZEESA-N

Chemical Structure

2D Structure

CAS: 432-60-0

CID: 235905

Formula: C21H32O

MW: 300.5

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	300.5
XLogP3	5.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	300.245315640
Monoisotopic Mass	300.245315640
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	492
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