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(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene
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ChemBase ID:
177075
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Molecular Formular:
C25H38N2O2
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Molecular Mass:
398.58142
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Monoisotopic Mass:
398.29332847
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SMILES and InChIs
SMILES:
C1[C@]2([C@H](Cc3c1cn[nH]3)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OC1CCCCO1)C)C
Canonical SMILES:
C[C@@]12CC[C@H]3[C@H]([C@@H]2CC[C@@H]1OC1CCCCO1)CC[C@@H]1[C@]3(C)Cc2cn[nH]c2C1
InChI:
InChI=1S/C25H38N2O2/c1-24-11-10-20-18(19(24)8-9-22(24)29-23-5-3-4-12-28-23)7-6-17-13-21-16(15-26-27-21)14-25(17,20)2/h15,17-20,22-23H,3-14H2,1-2H3,(H,26,27)/t17-,18-,19-,20-,22-,23?,24-,25-/m0/s1
InChIKey:
AGJAMJZFPDQSEW-KOTDIDPQSA-N
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Cite this record
CBID:177075 http://www.chembase.cn/molecule-177075.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene
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IUPAC Traditional name
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(1S,2S,10S,13R,14S,17S,18S)-2,18-dimethyl-17-(oxan-2-yloxy)-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene
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Synonyms
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(5α,17β)-17-[(Tetrahydro-2H-pyran-2-yl)oxy]-2'H-androst-2-eno[3,2-c]pyrazole
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Prostanozol
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.504109
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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4.9601727
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LogD (pH = 7.4)
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4.9605303
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Log P
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4.9605346
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Molar Refractivity
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115.3995 cm3
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Polarizability
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45.233086 Å3
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Polar Surface Area
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47.14 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
Toronto Research Chemicals -
P838700
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An anabolic steroid. Mixed-model QSAR at the human mineralocorticoid receptor: predicting binding mode and affinity of anabolic steroids. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Lill, M., et al.: J. Med. Chem., 47, 6174 (2004)
- • Bledsoe, R., et al.: J. Biol. Chem., 280, 31283 (2004)
- • Friedel, A., et al.: Toxicol. Lett., 164, 16 (2004)
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PATENTS
PATENTS
PubChem Patent
Google Patent