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434-07-1 molecular structure
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(1S,2S,4Z,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one

ChemBase ID: 313024
Molecular Formular: C21H32O3
Molecular Mass: 332.47698
Monoisotopic Mass: 332.23514488
SMILES and InChIs

SMILES:
C\1(=C/O)/C(=O)C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@@](CC2)(C)O)C)C
Canonical SMILES:
O/C=C\1/C[C@@]2(C)[C@H](CC1=O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C
InChI:
InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1
InChIKey:
ICMWWNHDUZJFDW-DHODBPELSA-N

Cite this record

CBID:313024 http://www.chembase.cn/molecule-313024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S,4Z,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
IUPAC Traditional name
anadrol
Synonyms
Oxymetholone
CAS Number
434-07-1

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S4087 external link Add to cart
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.865246  H Acceptors
H Donor LogD (pH = 5.5) 3.5525422 
LogD (pH = 7.4) 3.5381052  Log P 3.5527294 
Molar Refractivity 94.5969 cm3 Polarizability 37.560345 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
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Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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