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2320-86-7 molecular structure
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(1S,2R,10R,11S,15S)-6,14-dihydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

ChemBase ID: 127253
Molecular Formular: C20H28O3
Molecular Mass: 316.43452
Monoisotopic Mass: 316.20384476
SMILES and InChIs

SMILES:
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C)O)CCC1=C(C(=O)C=C[C@]31C)O
Canonical SMILES:
O=C1C=C[C@]2(C(=C1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2(C)O)C)C
InChI:
InChI=1S/C20H28O3/c1-18-9-8-16(21)17(22)15(18)5-4-12-13(18)6-10-19(2)14(12)7-11-20(19,3)23/h8-9,12-14,22-23H,4-7,10-11H2,1-3H3/t12-,13+,14+,18-,19+,20?/m1/s1
InChIKey:
XMPHGFYWQPUCAG-UGHIWARZSA-N

Cite this record

CBID:127253 http://www.chembase.cn/molecule-127253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10R,11S,15S)-6,14-dihydroxy-2,14,15-trimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
IUPAC Traditional name
enestebol
Synonyms
4,17β-Dihydroxy-17-methyl-androsta-1,4-dien-3-one
Enestebol
CAS Number
2320-86-7
PubChem SID
162221574
PubChem CID
208919
Wikipedia Title
Enestebol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.963603  H Acceptors
H Donor LogD (pH = 5.5) 3.1251504 
LogD (pH = 7.4) 3.1239815  Log P 3.1251657 
Molar Refractivity 92.1287 cm3 Polarizability 35.47738 Å3
Polar Surface Area 57.53 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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INTERNET

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