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615551-59-2 molecular structure
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(2S,3S,4S,5R,6S)-6-{2-formamido-4-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 169213
Molecular Formular: C25H32N2O10
Molecular Mass: 520.52898
Monoisotopic Mass: 520.20569523
SMILES and InChIs

SMILES:
c1c(c(cc(c1)[C@H](CN[C@@H](Cc1ccc(cc1)OC)C)O)NC=O)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O
Canonical SMILES:
O=CNc1cc(ccc1O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)[C@H](CN[C@@H](Cc1ccc(cc1)OC)C)O
InChI:
InChI=1S/C25H32N2O10/c1-13(9-14-3-6-16(35-2)7-4-14)26-11-18(29)15-5-8-19(17(10-15)27-12-28)36-25-22(32)20(30)21(31)23(37-25)24(33)34/h3-8,10,12-13,18,20-23,25-26,29-32H,9,11H2,1-2H3,(H,27,28)(H,33,34)/t13-,18+,20+,21+,22-,23+,25-/m1/s1
InChIKey:
CHNNYXWDVZXHPK-WUTHJAFQSA-N

Cite this record

CBID:169213 http://www.chembase.cn/molecule-169213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-{2-formamido-4-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{2-formamido-4-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
2-(Formylamino)-4-[(1RS)-1-hydroxy-2-[[(1RS)-2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl β-D-Glucopyranosiduronic Acid
Formoterol O-β-D-Glucuronide (mixture of diastereomers)
CAS Number
615551-59-2
PubChem SID
162263345
PubChem CID
71316866

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F693410 external link Add to cart
PubChem 71316866 external link
Data Source Data ID Price
TRC
F693410 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316866 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7946548  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.3612583 
LogD (pH = 7.4) -2.3626835  Log P -2.360832 
Molar Refractivity 129.8833 cm3 Polarizability 50.975338 Å3
Polar Surface Area 187.04 Å2 Rotatable Bonds 11 
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 - F693410 external link
A major metabolite of Formoterol (F693400). Used in study of the effect of gender on the stereoselective metabolism and pharmacokinetics of Formoterol.

REFERENCES

REFERENCES

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  • • Zhang, M. et al.: Br. J. Clin. Pharmac., 54, 246 (2002)
  • • Yoshida, T., et al.: Pharmacometrics, 26, 811 (2002)
  • • Bartow, R.A., et al.: Drugs, 55, 303 (1998)
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PATENTS

PATENTS

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INTERNET

INTERNET

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