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Algestone

CAT: 0804-HY-105820-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-105820-01Size:5 mg
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Description
Algestone is a progestin that exhibits hormonal contraceptive effects[1].
CAS Number
595-77-7
UNSPSC
12352211
Hazard Statement
H411
Target
Progesterone Receptor
Related Pathways
Vitamin D Related/Nuclear Receptor
Field of Research
Endocrinology
Smiles
C[C@@]12[C@](C[C@H]([C@]2(O)C(C)=O)O)([H])[C@@]3([H])[C@]([C@@]4(C(CC3)=CC(CC4)=O)C)([H])CC1
Molecular Formula
C21H30O4
Molecular Weight
346.46
Precautions
P273-P391-P501
References & Citations
[1]Brabaharan S, et, al. Association of Hormonal Contraceptive Use With Adverse Health Outcomes: An Umbrella Review of Meta-analyses of Randomized Clinical Trials and Cohort Studies. JAMA Netw Open. 2022 Jan 4;5 (1) :e2143730.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

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

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