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250336-07-3 molecular structure
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(2S,3S,4S,5R,6R)-6-[(1R)-1-(3-formamido-4-hydroxyphenyl)-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 169359
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[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)C(=O)O)NC=O)O
Canonical SMILES:
O=CNc1cc(ccc1O)[C@@H](O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O)CN[C@@H](Cc1ccc(cc1)OC)C
InChI:
InChI=1S/C25H32N2O10/c1-13(9-14-3-6-16(35-2)7-4-14)26-11-19(15-5-8-18(29)17(10-15)27-12-28)36-25-22(32)20(30)21(31)23(37-25)24(33)34/h3-8,10,12-13,19-23,25-26,29-32H,9,11H2,1-2H3,(H,27,28)(H,33,34)/t13-,19+,20+,21+,22-,23+,25-/m1/s1
InChIKey:
MHMCXDXGIWXFBN-KUNFAGBLSA-N

Cite this record

CBID:169359 http://www.chembase.cn/molecule-169359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6R)-6-[(1R)-1-(3-formamido-4-hydroxyphenyl)-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6R)-6-[(1R)-1-(3-formamido-4-hydroxyphenyl)-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
1-[3-(Formylamino)-4-hydroxyphenyl]-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl β-D-Glucopyranosiduronic Acid
rac Formoterol 1'-O-β-D-Glucuronide
CAS Number
250336-07-3
PubChem SID
162263491
PubChem CID
71316928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F693415 external link Add to cart
PubChem 71316928 external link
Data Source Data ID Price
TRC
F693415 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9445  H Acceptors 11 
H Donor LogD (pH = 5.5) -1.8645988 
LogD (pH = 7.4) -1.8894384  Log P -1.8646444 
Molar Refractivity 130.1522 cm3 Polarizability 50.977837 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 - F693415 external link
A minor metabolite of Formoterol (F693400).

REFERENCES

REFERENCES

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  • • Rosenborg, J. et al.: Drug Metab. Disp., 27, 1104 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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