(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

C31H31FINO9 — CID 67055629

IUPAC(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
SMILESC[C@@]1(Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(I)cc3)cc2)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H31FINO9/c1-31(28(38)26(37)25(36)27(43-31)30(40)41)42-21-12-4-17(5-13-21)24-22(14-15-23(35)16-2-6-18(32)7-3-16)29(39)34(24)20-10-8-19(33)9-11-20/h2-13,22-28,35-38H,14-15H2,1H3,(H,40,41)/t22-,23+,24-,25+,26+,27+,28-,31-/m1/s1
InChIKeyGTXQUUYQJNWHCX-AKPCSZAJSA-N
MW707.49 g/mol
LogP3.31
Rot. Bonds9

About (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

(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 (PubChem CID 67055629) has the molecular formula C31H31FINO9 and a molecular weight of 707.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67055629
Molecular FormulaC31H31FINO9
Molecular Weight707.49 g/mol
Exact Mass707.10
IUPAC Name(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
SMILESC[C@@]1(Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(I)cc3)cc2)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H31FINO9/c1-31(28(38)26(37)25(36)27(43-31)30(40)41)42-21-12-4-17(5-13-21)24-22(14-15-23(35)16-2-6-18(32)7-3-16)29(39)34(24)20-10-8-19(33)9-11-20/h2-13,22-28,35-38H,14-15H2,1H3,(H,40,41)/t22-,23+,24-,25+,26+,27+,28-,31-/m1/s1
InChIKeyGTXQUUYQJNWHCX-AKPCSZAJSA-N
XLogP3.31
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.49
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (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 with MolForge

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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]-1-(4-iodophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@]1(Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(I)cc3)cc2)O[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]-1-(4-iodophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?
The InChIKey is GTXQUUYQJNWHCX-AKPCSZAJSA-N. The full InChI is InChI=1S/C31H31FINO9/c1-31(28(38)26(37)25(36)27(43-31)30(40)41)42-21-12-4-17(5-13-21)24-22(14-15-23(35)16-2-6-18(32)7-3-16)29(39)34(24)20-10-8-19(33)9-11-20/h2-13,22-28,35-38H,14-15H2,1H3,(H,40,41)/t22-,23+,24-,25+,26+,27+,28-,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 707.49 g/mol, XLogP of 3.31, 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]-1-(4-iodophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid is sourced from PubChem (CID 67055629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).