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3638-82-2 molecular structure
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(1S,2R,5S,10R,11S,14S,15S)-14-ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-yl propanoate

ChemBase ID: 129129
Molecular Formular: C23H36O3
Molecular Mass: 360.53014
Monoisotopic Mass: 360.26644501
SMILES and InChIs

SMILES:
CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(CC)O)C
Canonical SMILES:
CCC(=O)O[C@H]1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)CC)C
InChI:
InChI=1S/C23H36O3/c1-4-21(24)26-16-7-9-17-15(14-16)6-8-19-18(17)10-12-22(3)20(19)11-13-23(22,25)5-2/h14,16-20,25H,4-13H2,1-3H3/t16-,17-,18+,19+,20-,22-,23-/m0/s1
InChIKey:
ODOMHABFTBNARE-JSDYAUHVSA-N

Cite this record

CBID:129129 http://www.chembase.cn/molecule-129129.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,10R,11S,14S,15S)-14-ethyl-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-yl propanoate
IUPAC Traditional name
propetandrol
Synonyms
3β-(Propionyloxy)-17β-hydroxy-17α-ethylestr-4-ene
Propetandrol
CAS Number
3638-82-2
PubChem SID
162223428
PubChem CID
20055548
Wikipedia Title
Propetandrol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.5987973  LogD (pH = 7.4) 4.598798 
Log P 4.598798  Molar Refractivity 103.7927 cm3
Polarizability 41.31738 Å3 Polar Surface Area 46.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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