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105663-60-3 molecular structure
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[(1S,10R,11S,14E,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ylidene]hydrazine

ChemBase ID: 173698
Molecular Formular: C19H26N2O
Molecular Mass: 298.42254
Monoisotopic Mass: 298.20451346
SMILES and InChIs

SMILES:
c1c(cc2c(c1)[C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)(/C(=N/N)/CC2)C)OC
Canonical SMILES:
N/N=C/1\CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC
InChI:
InChI=1S/C19H26N2O/c1-19-10-9-15-14-6-4-13(22-2)11-12(14)3-5-16(15)17(19)7-8-18(19)21-20/h4,6,11,15-17H,3,5,7-10,20H2,1-2H3/b21-18+/t15-,16-,17+,19+/m1/s1
InChIKey:
SOXXAISJFSZAOS-FYRAELIKSA-N

Cite this record

CBID:173698 http://www.chembase.cn/molecule-173698.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1S,10R,11S,14E,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ylidene]hydrazine
IUPAC Traditional name
[(1S,10R,11S,14E,15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-ylidene]hydrazine
Synonyms
3-Methoxy-estra-1,3,5(10)-trien-17-one Hydrazone
3-O-Methyl Estrone Hydrazone
CAS Number
105663-60-3
PubChem SID
164229608
PubChem CID
71750342

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M304715 external link Add to cart
PubChem 71750342 external link
Data Source Data ID Price
TRC
M304715 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750342 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.159511  LogD (pH = 7.4) 4.170961 
Log P 4.1711087  Molar Refractivity 90.1059 cm3
Polarizability 34.765945 Å3 Polar Surface Area 47.61 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M304715 external link
17-Epiestriol intermediate.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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