(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

C30H30FNO9 — CID 45486567

IUPAC(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
SMILES[3H]c1cc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2[3H])ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H30FNO9/c31-18-10-6-16(7-11-18)22(33)15-14-21-23(32(28(21)37)19-4-2-1-3-5-19)17-8-12-20(13-9-17)40-30-26(36)24(34)25(35)27(41-30)29(38)39/h1-13,21-27,30,33-36H,14-15H2,(H,38,39)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1/i4T,12T
InChIKeyQVUSMROKGZCDDR-SUSVGSBASA-N
MW571.58 g/mol
LogP2.31
Rot. Bonds9

About (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

(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 (PubChem CID 45486567) has the molecular formula C30H30FNO9 and a molecular weight of 571.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45486567
Molecular FormulaC30H30FNO9
Molecular Weight571.58 g/mol
Exact Mass571.21
IUPAC Name(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
SMILES[3H]c1cc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2[3H])ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C30H30FNO9/c31-18-10-6-16(7-11-18)22(33)15-14-21-23(32(28(21)37)19-4-2-1-3-5-19)17-8-12-20(13-9-17)40-30-26(36)24(34)25(35)27(41-30)29(38)39/h1-13,21-27,30,33-36H,14-15H2,(H,38,39)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1/i4T,12T
InChIKeyQVUSMROKGZCDDR-SUSVGSBASA-N
XLogP2.31
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.58
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)butyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59141820
(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
(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,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
(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,4S,6S)-6-[2-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-phenylazetidin-2-yl]-5-(3-hydroxyphenyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71068086
(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
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-phenylphenyl)azetidin-2-one
CID 59643937
(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,6S)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-(4-iodophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 67055629

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [3H]c1cc([C@@H]2[C@@H](CC[C@H](O)c3ccc(F)cc3)C(=O)N2c2ccccc2[3H])ccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is QVUSMROKGZCDDR-SUSVGSBASA-N. The full InChI is InChI=1S/C30H30FNO9/c31-18-10-6-16(7-11-18)22(33)15-14-21-23(32(28(21)37)19-4-2-1-3-5-19)17-8-12-20(13-9-17)40-30-26(36)24(34)25(35)27(41-30)29(38)39/h1-13,21-27,30,33-36H,14-15H2,(H,38,39)/t21-,22+,23-,24+,25+,26-,27+,30-/m1/s1/i4T,12T.
What are the key properties of (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?
(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 has a molecular weight of 571.58 g/mol, XLogP of 2.31, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45486567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).