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

ChemBase ID: 119808
Molecular Formular: C21H32O3
Molecular Mass: 332.47698
Monoisotopic Mass: 332.23514488
SMILES and InChIs

SMILES:
[C@@]12(C3C(C4[C@@]([C@](CC4)(O)C)(CC3)C)CC[C@H]2CC(=O)/C(=C/O)/C1)C
Canonical SMILES:
O/C=C/1\C[C@@]2(C)[C@H](CC1=O)CCC1C2CC[C@]2(C1CC[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-XROWNTGZSA-N

Cite this record

CBID:119808 http://www.chembase.cn/molecule-119808.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4E,7S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
IUPAC Traditional name
(2S,4E,7S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-one
Synonyms
(5S,10S,13S,17S,E)-17-hydroxy-2-(hydroxymethylene)-10,13,17-trimethyltetradecahydro-1H-cyclopenta[a]phenanthren-3(2H)-one
Adroyd
Anapolon
Anadrol
Anasterone
Synasteron
Oxymetholone
CAS Number
434-07-1
PubChem SID
162107925
PubChem CID
17571563

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17571563 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.519246  H Acceptors
H Donor LogD (pH = 5.5) 3.552314 
LogD (pH = 7.4) 3.5209312  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)
Mechanism of Action
Anabolic steroid expand Show data source
Protein synthesis stimulator expand Show data source
Application(s)
Active in treating HIV wasting syndrome expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Ringold, H.J. et al., J.A.C.S., 1959, 81, 427, (synth)
  • • Clinton, R.O. et al., J.A.C.S., 1959, 81, 1513, (synth, uv)
  • • Ger. Pat., 1961, 1 070 632; CA, 55, 8480, (synth)
  • • Junkmann, K. et al., Arzneim.-Forsch., 1962, 12, 214, (pharmacol)
  • • Clinton, R.O. et al., J.O.C., 1962, 27, 2800, (synth, uv)
  • • Volovel'skii, L.N. et al., Zh. Obshch. Khim., 1963, 33, 676, (synth, uv)
  • • Negwer, M., Organic-Chemical Drugs and their Synonyms, 6th edn., Akademie-Verlag, 1987, 6370, (synonyms)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 1193
  • • Lewis, R.J., Sax's Dangerous Properties of Industrial Materials, 8th edn., Van Nostrand Reinhold, 1992, PAN100
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PATENTS

PATENTS

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INTERNET

INTERNET

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