(4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C36H37F2NO15 — CID 143511829

IUPAC(4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2ccc(C3C(CCC(OC4OC(C(=O)O)[C@H](O)C(O)C4O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)C(O)[C@H](O)C1O
InChIInChI=1S/C36H37F2NO15/c37-17-5-1-15(2-6-17)22(52-36-29(45)25(41)27(43)31(54-36)34(49)50)14-13-21-23(39(32(21)46)19-9-7-18(38)8-10-19)16-3-11-20(12-4-16)51-35-28(44)24(40)26(42)30(53-35)33(47)48/h1-12,21-31,35-36,40-45H,13-14H2,(H,47,48)(H,49,50)/t21?,22?,23?,24-,25?,26?,27-,28?,29?,30?,31?,35?,36?/m1/s1
InChIKeyXIVYNUVIBVWJPJ-ODDRORMRSA-N
MW761.68 g/mol
LogP0.37
Rot. Bonds12

About (4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 143511829) has the molecular formula C36H37F2NO15 and a molecular weight of 761.68 g/mol. Its IUPAC name is (4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID143511829
Molecular FormulaC36H37F2NO15
Molecular Weight761.68 g/mol
Exact Mass761.21
IUPAC Name(4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)C1OC(Oc2ccc(C3C(CCC(OC4OC(C(=O)O)[C@H](O)C(O)C4O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)C(O)[C@H](O)C1O
InChIInChI=1S/C36H37F2NO15/c37-17-5-1-15(2-6-17)22(52-36-29(45)25(41)27(43)31(54-36)34(49)50)14-13-21-23(39(32(21)46)19-9-7-18(38)8-10-19)16-3-11-20(12-4-16)51-35-28(44)24(40)26(42)30(53-35)33(47)48/h1-12,21-31,35-36,40-45H,13-14H2,(H,47,48)(H,49,50)/t21?,22?,23?,24-,25?,26?,27-,28?,29?,30?,31?,35?,36?/m1/s1
InChIKeyXIVYNUVIBVWJPJ-ODDRORMRSA-N
XLogP0.37
TPSA253.21 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.68
LogP ≤ 50.37
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze (4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2R,3S,4S,5S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124523503
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)butyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59141820
(2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11192616
(3R,4S)-4-[4-[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 130290451
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-(2-tritiophenyl)azetidin-2-yl]-2-tritiophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 45486567
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]azetidin-2-one
CID 90664239
(3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71072798
(3R,4S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59776309
(3R,4S)-4-[4-[(2S,3R,4S,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyphenyl]-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 90664233
(2S,3S,4S,5R)-6-(4-fluorophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 154699837
(3R,4S,6S)-6-[3-[3-[(2S,4S,5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]phenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59776322
methyl (2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 140514824

Frequently Asked Questions

What is the IUPAC name of (4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 143511829) is (4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)C1OC(Oc2ccc(C3C(CCC(OC4OC(C(=O)O)[C@H](O)C(O)C4O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)C(O)[C@H](O)C1O.
What is the InChIKey of (4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is XIVYNUVIBVWJPJ-ODDRORMRSA-N. The full InChI is InChI=1S/C36H37F2NO15/c37-17-5-1-15(2-6-17)22(52-36-29(45)25(41)27(43)31(54-36)34(49)50)14-13-21-23(39(32(21)46)19-9-7-18(38)8-10-19)16-3-11-20(12-4-16)51-35-28(44)24(40)26(42)30(53-35)33(47)48/h1-12,21-31,35-36,40-45H,13-14H2,(H,47,48)(H,49,50)/t21?,22?,23?,24-,25?,26?,27-,28?,29?,30?,31?,35?,36?/m1/s1.
What are the key properties of (4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 761.68 g/mol, XLogP of 0.37, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 143511829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).