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851983-85-2 molecular structure
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(2R,5S,15S)-14-(1H-1,3-benzodiazol-1-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-ol

ChemBase ID: 312745
Molecular Formular: C26H32N2O
Molecular Mass: 388.54508
Monoisotopic Mass: 388.25146365
SMILES and InChIs

SMILES:
[C@]12(C(C3C(CC1)[C@@]1(C(=CC3)C[C@H](CC1)O)C)CC=C2n1c2c(nc1)cccc2)C
Canonical SMILES:
O[C@H]1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC=C2n2cnc3c2cccc3)C)C1)C
InChI:
InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19?,20?,21?,25-,26-/m0/s1
InChIKey:
PAFKTGFSEFKSQG-BLYLLKCRSA-N

Cite this record

CBID:312745 http://www.chembase.cn/molecule-312745.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,5S,15S)-14-(1H-1,3-benzodiazol-1-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-ol
IUPAC Traditional name
(2R,5S,15S)-14-(1,3-benzodiazol-1-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-7,13-dien-5-ol
Synonyms
VN124-1
Galeterone (TOK-001)
CAS Number
851983-85-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Selleck Chemicals S2803 external link Add to cart
Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.20429  H Acceptors
H Donor LogD (pH = 5.5) 4.282513 
LogD (pH = 7.4) 4.464574  Log P 4.467678 
Molar Refractivity 118.5785 cm3 Polarizability 46.999325 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
Androgen Receptor, P450 expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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