(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid

C31H33NO9 — CID 18660050

IUPAC(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C31H33NO9/c1-39-21-16-12-20(13-17-21)32-24(23(29(32)36)9-5-8-18-6-3-2-4-7-18)19-10-14-22(15-11-19)40-31-27(35)25(33)26(34)28(41-31)30(37)38/h2-4,6-7,10-17,23-28,31,33-35H,5,8-9H2,1H3,(H,37,38)/t23-,24-,25+,26+,27-,28+,31-/m1/s1
InChIKeyGEQVJEQASIQKRF-VQUCDYTQSA-N
MW563.60 g/mol
LogP2.69
Rot. Bonds10

About (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid (PubChem CID 18660050) has the molecular formula C31H33NO9 and a molecular weight of 563.60 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid
PubChem CID18660050
Molecular FormulaC31H33NO9
Molecular Weight563.60 g/mol
Exact Mass563.22
IUPAC Name(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid
SMILESCOc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1
InChIInChI=1S/C31H33NO9/c1-39-21-16-12-20(13-17-21)32-24(23(29(32)36)9-5-8-18-6-3-2-4-7-18)19-10-14-22(15-11-19)40-31-27(35)25(33)26(34)28(41-31)30(37)38/h2-4,6-7,10-17,23-28,31,33-35H,5,8-9H2,1H3,(H,37,38)/t23-,24-,25+,26+,27-,28+,31-/m1/s1
InChIKeyGEQVJEQASIQKRF-VQUCDYTQSA-N
XLogP2.69
TPSA145.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid (CID 18660050) is (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid is COc1ccc(N2C(=O)[C@H](CCCc3ccccc3)[C@H]2c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1.
What is the InChIKey of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid?
The InChIKey is GEQVJEQASIQKRF-VQUCDYTQSA-N. The full InChI is InChI=1S/C31H33NO9/c1-39-21-16-12-20(13-17-21)32-24(23(29(32)36)9-5-8-18-6-3-2-4-7-18)19-10-14-22(15-11-19)40-31-27(35)25(33)26(34)28(41-31)30(37)38/h2-4,6-7,10-17,23-28,31,33-35H,5,8-9H2,1H3,(H,37,38)/t23-,24-,25+,26+,27-,28+,31-/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid has a molecular weight of 563.60 g/mol, XLogP of 2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 18660050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).