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Alphadolone , CAS No.14107-37-0
Basic Description
Synonyms
Alfadolone | Alfadolonum | Alfadolona | (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one | Alfadolona [INN-Spanish] | J-007455 | UNII-OE1C96974E | Al
Storage Temp
Store at 2-8°C
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Subclass
Hydroxysteroids
Intermediate Tree Nodes
Not available
Direct Parent
21-hydroxysteroids
Alternative Parents
Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 3-alpha-hydroxysteroids 11-oxosteroids Alpha-hydroxy ketones Secondary alcohols Cyclic alcohols and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives
Molecular Framework
Aliphatic homopolycyclic compounds
Substituents
Progestogin-skeleton - 21-hydroxysteroid - 20-oxosteroid - Pregnane-skeleton - 3-hydroxysteroid - 11-oxosteroid - Oxosteroid - 3-alpha-hydroxysteroid - Cyclic alcohol - Alpha-hydroxy ketone - Ketone - Secondary alcohol - Alcohol - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Primary alcohol - Aliphatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
(3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
INCHI
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14-,15-,16+,19+,20-,21-/m0/s1
InChIKey
XWYBFXIUISNTQG-VKMGZQQJSA-N
Smiles
CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O
Isomeric SMILES
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O
PubChem CID
9798416
Molecular Weight
348.48
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
>145° C (dec.)
Molecular Weight
348.500 g/mol
XLogP3
2.600
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
2
Exact Mass
348.23 Da
Monoisotopic Mass
348.23 Da
Topological Polar Surface Area
74.600 Ų
Heavy Atom Count
25
Formal Charge
0
Complexity
586.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
8
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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