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Algestone

CAT: 0013-GTR19201829-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19201829-03Size:100 mg
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Description
Algestone
CAS Number
595-77-7
Smiles
C[C@@]12[C@] ([C@]3 ([C@] (CC1) ([C@]4 (C) C (CC3) =CC (=O) CC4) [H]) [H]) (C[C@@H] (O) [C@@]2 (C (C) =O) O) [H]
Molecular Formula
C21H30O4
Molecular Weight
346.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Algestone

Algestone is a C21-steroid that is pregn-4-ene substituted by oxo groups at position 3 and 20 and hydroxy groups at positions 16 and 17. It has a role as a progestin. It is a tertiary alpha-hydroxy ketone, a 16alpha-hydroxy steroid, a 17-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a C21-steroid. It derives from a hydride of a pregnane.

CAS Number595-77-7
PubChem CID11687
IUPAC Name(8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Molecular FormulaC21H30O4
Molecular Weight346.5
XLogP2.7
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity667
SMILES
CC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)O
InChI
InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
InChIKey
CXDWHYOBSJTRJU-SRWWVFQWSA-N
Chemical Structure
2D Structure
2D structure of Algestone
CAS: 595-77-7
CID: 11687
Formula: C21H30O4
MW: 346.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight346.5
XLogP32.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass346.21440943
Monoisotopic Mass346.21440943
Topological Polar Surface Area74.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity667
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T21256-01Algestone
260000-01Algestone acetophenide
441134-01Algestone Acetonide
TRC-A163882-10MGAlgestone Acetonide-d6

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