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524-17-4 molecular structure
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4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol

ChemBase ID: 126870
Molecular Formular: C38H44N2O6
Molecular Mass: 624.76576
Monoisotopic Mass: 624.31993714
SMILES and InChIs

SMILES:
O(c1cc2c(cc1OC)[C@H](N(C)CC2)Cc1ccc(Oc2c(O)ccc(c2)C[C@@H]2c3c(cc(OC)c(OC)c3)CCN2C)cc1)C
Canonical SMILES:
COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)C
InChI:
InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3/t31-,32-/m1/s1
InChIKey:
AQASRZOCERRGBL-ROJLCIKYSA-N

Cite this record

CBID:126870 http://www.chembase.cn/molecule-126870.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-2-(4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenoxy)phenol
IUPAC Traditional name
dauricine
Synonyms
Dauricine
CAS Number
524-17-4
PubChem SID
162221197
PubChem CID
73400
CHEMBL
442717
Chemspider ID
66117
Wikipedia Title
Dauricine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.993246  H Acceptors
H Donor LogD (pH = 5.5) 1.1913538 
LogD (pH = 7.4) 4.7060356  Log P 6.0012226 
Molar Refractivity 181.9127 cm3 Polarizability 70.2153 Å3
Polar Surface Area 72.86 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

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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