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733002-61-4 molecular structure
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(2S,3S,4S,5R,6S)-6-{7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

ChemBase ID: 174839
Molecular Formular: C27H32FN3O10
Molecular Mass: 577.5554832
Monoisotopic Mass: 577.20717246
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](O[C@@H]([C@H]([C@H]1O)O)C(=O)O)OC(=O)c1c(=O)c2cc(c(c(c2n(c1)C1CC1)OC)N1C[C@H]2[C@@H](C1)NCCC2)F)O
Canonical SMILES:
COc1c(N2C[C@@H]3[C@H](C2)CCCN3)c(F)cc2c1n(cc(c2=O)C(=O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@H]([C@H]1O)O)O)C1CC1
InChI:
InChI=1S/C27H32FN3O10/c1-39-23-17-13(7-15(28)18(23)30-8-11-3-2-6-29-16(11)10-30)19(32)14(9-31(17)12-4-5-12)26(38)41-27-22(35)20(33)21(34)24(40-27)25(36)37/h7,9,11-12,16,20-22,24,27,29,33-35H,2-6,8,10H2,1H3,(H,36,37)/t11-,16+,20-,21-,22+,24-,27-/m0/s1
InChIKey:
CAEIKPOEUGEJIR-XNYZSDPXSA-N

Cite this record

CBID:174839 http://www.chembase.cn/molecule-174839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5R,6S)-6-{7-[(4aS,7aS)-octahydro-1H-pyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
IUPAC Traditional name
(2S,3S,4S,5R,6S)-6-{7-[(4aS,7aS)-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6-fluoro-8-methoxy-4-oxoquinoline-3-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
Synonyms
1-[1-Cyclopropyl-6-fluoro-1,4-dihydro-8-methoxy-7-[(4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl]-4-oxo-3-quinolinecarboxylate] β-D-Glucopyranuronic Acid
rac cis-Moxifloxacin Acyl-β-D-glucuronide
CAS Number
733002-61-4
PubChem SID
164230749
PubChem CID
71750855

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M745010 external link Add to cart
PubChem 71750855 external link
Data Source Data ID Price
TRC
M745010 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750855 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6203887  H Acceptors 12 
H Donor LogD (pH = 5.5) -2.2205498 
LogD (pH = 7.4) -2.2238002  Log P -2.2203279 
Molar Refractivity 138.5226 cm3 Polarizability 53.49734 Å3
Polar Surface Area 178.33 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
170-173°C (dec.) expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M745010 external link
A metabolite of Moxifloxacin (M745000).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Steinijans, V., et al.: J. Clin. Pharmacol. Ther., 29, 323 (1991)
  • • Haria, M., et al.: Drugs, 51, 585 (1991)
  • • Pickerill, K., et al.: Pharmacotherapy, 20, 417(1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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