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N-n-Butyl-N-methyl-11-(3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl)undecanamide , CAS No.98007-99-9
Basic Description
Synonyms
ICI-164384 | Ici 164384 | ICI 164,384 | ICI M164384 | N-n-Butyl-N-methyl-11-(3,17beta-dihydroxyestra-1,3,5(10)-trien-7alpha-yl)undecanamide | UNII-84LT43726C | Estra-1,3,5(10)-triene-7-undecanamide, N-butyl-3,17-dihydroxy-N-methyl-, (7alpha,17beta)- | 84L
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Subclass
Estrane steroids
Intermediate Tree Nodes
Not available
Direct Parent
Estrogens and derivatives
Alternative Parents
3-hydroxysteroids 17-hydroxysteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids N-acyl amines Tertiary carboxylic acid amides Secondary alcohols Cyclic alcohols and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Estrogen-skeleton - 3-hydroxysteroid - Hydroxysteroid - 17-hydroxysteroid - Phenanthrene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - N-acyl-amine - Benzenoid - Cyclic alcohol - Tertiary carboxylic acid amide - Carboxamide group - Secondary alcohol - Carboxylic acid derivative - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alcohol - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
External Descriptors
3-hydroxy steroid
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
N-butyl-11-[(7R,8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]-N-methylundecanamide
INCHI
InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1
InChIKey
BVVFOLSZMQVDKV-KXQIQQEYSA-N
Smiles
CCCCN(C)C(=O)CCCCCCCCCCC1CC2=C(C=CC(=C2)O)C3C1C4CCC(C4(CC3)C)O
Isomeric SMILES
CCCCN(C)C(=O)CCCCCCCCCC[C@@H]1CC2=C(C=CC(=C2)O)[C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O
PubChem CID
104772
Molecular Weight
525.8
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
525.800 g/mol
XLogP3
9.100
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
14
Exact Mass
525.418 Da
Monoisotopic Mass
525.418 Da
Topological Polar Surface Area
60.800 Ų
Heavy Atom Count
38
Formal Charge
0
Complexity
727.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
6
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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