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932033-57-3 molecular structure
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(3R,5S,7s)-1-(2-methoxy-5-{4-methoxy-3-[(3R,5S,7s)-adamantan-1-yl]phenyl}phenyl)adamantane

ChemBase ID: 162150
Molecular Formular: C34H42O2
Molecular Mass: 482.69608
Monoisotopic Mass: 482.31848058
SMILES and InChIs

SMILES:
C12(C[C@H]3C[C@@H](C1)C[C@H](C2)C3)c1cc(ccc1OC)c1cc(c(cc1)OC)C12C[C@@H]3C[C@H](C1)C[C@@H](C3)C2
Canonical SMILES:
COc1ccc(cc1C12C[C@@H]3C[C@@H](C2)C[C@H](C1)C3)c1ccc(c(c1)C12C[C@@H]3C[C@H](C2)C[C@H](C1)C3)OC
InChI:
InChI=1S/C34H42O2/c1-35-31-5-3-27(13-29(31)33-15-21-7-22(16-33)9-23(8-21)17-33)28-4-6-32(36-2)30(14-28)34-18-24-10-25(19-34)12-26(11-24)20-34/h3-6,13-14,21-26H,7-12,15-20H2,1-2H3/t21-,22+,23-,24-,25+,26-,33?,34?
InChIKey:
SDMSVURKQNRAEU-MMJFLCSPSA-N

Cite this record

CBID:162150 http://www.chembase.cn/molecule-162150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,5S,7s)-1-(2-methoxy-5-{4-methoxy-3-[(3R,5S,7s)-adamantan-1-yl]phenyl}phenyl)adamantane
IUPAC Traditional name
(3R,5S,7s)-1-(2-methoxy-5-{4-methoxy-3-[(3R,5S,7s)-adamantan-1-yl]phenyl}phenyl)adamantane
Synonyms
1,1'-(4,4'-Dimethoxy[1,1'-biphenyl]-3,3'-diyl)bistricyclo[3.3.1.13,7]decane
2,2'-Bis-(1-adamantyl)-4,4'-dimethoxybiphenyl
CAS Number
932033-57-3
PubChem SID
162256285
PubChem CID
24880244

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B400900 external link Add to cart
PubChem 24880244 external link
Data Source Data ID Price
TRC
B400900 external link Add to cart Please log in.
Data Source Data ID
PubChem 24880244 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.002413  LogD (pH = 7.4) 8.002413 
Log P 8.002413  Molar Refractivity 145.5368 cm3
Polarizability 58.692142 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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 - B400900 external link
Adapalene (A225000) impurity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chalais, S., et al.: Helv. Chim. Acta, 68, 1196 (1985)
  • • Charpentier, B., et al.: J. Med. Chem., 38, 4993 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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