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15506-02-2 molecular structure
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(1S,9R,10R,11S,14S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),4-dien-14-ol

ChemBase ID: 172840
Molecular Formular: C20H30O2
Molecular Mass: 302.451
Monoisotopic Mass: 302.2245802
SMILES and InChIs

SMILES:
C1=C(CC2=C(C1)[C@@H]1[C@@H]([C@@H](C2)C)[C@H]2[C@](CC1)([C@H](CC2)O)C)OC
Canonical SMILES:
COC1=CCC2=C(C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C
InChI:
InChI=1S/C20H30O2/c1-12-10-13-11-14(22-3)4-5-15(13)16-8-9-20(2)17(19(12)16)6-7-18(20)21/h4,12,16-19,21H,5-11H2,1-3H3/t12-,16-,17+,18+,19-,20+/m1/s1
InChIKey:
YHUKDDAMJMEQCF-HMSSEDMDSA-N

Cite this record

CBID:172840 http://www.chembase.cn/molecule-172840.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,9R,10R,11S,14S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),4-dien-14-ol
IUPAC Traditional name
(1S,9R,10R,11S,14S,15S)-5-methoxy-9,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),4-dien-14-ol
Synonyms
3-Methoxy-7α-methyl-estra-2,5(10)-dien-17β-ol
CAS Number
15506-02-2
PubChem SID
164228750
PubChem CID
71750041

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M264275 external link Add to cart
PubChem 71750041 external link
Data Source Data ID Price
TRC
M264275 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750041 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.377686  H Acceptors
H Donor LogD (pH = 5.5) 3.0523612 
LogD (pH = 7.4) 3.0523615  Log P 3.0523615 
Molar Refractivity 91.5327 cm3 Polarizability 35.487167 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M264275 external link
Used in the synthesis of Tibolone (T437500) and other 7α-alkyl steroids.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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