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7004-98-0 molecular structure
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(1S,10R,11S,13R,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-13,14-diol

ChemBase ID: 127268
Molecular Formular: C19H26O3
Molecular Mass: 302.40794
Monoisotopic Mass: 302.18819469
SMILES and InChIs

SMILES:
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@H]2O)O)CCc1c3ccc(c1)OC
Canonical SMILES:
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@H]2O)O)C
InChI:
InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1
InChIKey:
UHQGCIIQUZBJAE-RRQVMCLOSA-N

Cite this record

CBID:127268 http://www.chembase.cn/molecule-127268.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,10R,11S,13R,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-triene-13,14-diol
IUPAC Traditional name
epimestrol
Synonyms
Stimovul
3-Methoxyestriol
3-Methoxy-17-epiestriol
Epimestrol
CAS Number
7004-98-0
PubChem SID
162221589
PubChem CID
244809
ATC CODE
G03GB03
KEGG ID
D04021
Wikipedia Title
Epimestrol

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.623882  H Acceptors
H Donor LogD (pH = 5.5) 2.8164918 
LogD (pH = 7.4) 2.8164916  Log P 2.8164918 
Molar Refractivity 85.7485 cm3 Polarizability 33.838634 Å3
Polar Surface Area 49.69 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

INTERNET

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