methyl (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-carboxylate

C32H35NO9 — CID 10325845

IUPACmethyl (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-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CCCc4ccccc4)C(=O)N3c3ccc(OC)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H35NO9/c1-39-22-17-13-21(14-18-22)33-25(24(30(33)37)10-6-9-19-7-4-3-5-8-19)20-11-15-23(16-12-20)41-32-28(36)26(34)27(35)29(42-32)31(38)40-2/h3-5,7-8,11-18,24-29,32,34-36H,6,9-10H2,1-2H3/t24-,25-,26+,27+,28-,29+,32-/m1/s1
InChIKeyFIZSHOMKWAAVGK-BIPQFDCDSA-N
MW577.63 g/mol
LogP2.78
Rot. Bonds10

About methyl (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-carboxylate

methyl (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-carboxylate (PubChem CID 10325845) has the molecular formula C32H35NO9 and a molecular weight of 577.63 g/mol. Its IUPAC name is methyl (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-carboxylate.

Molecular Properties

Compound Namemethyl (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-carboxylate
PubChem CID10325845
Molecular FormulaC32H35NO9
Molecular Weight577.63 g/mol
Exact Mass577.23
IUPAC Namemethyl (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-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CCCc4ccccc4)C(=O)N3c3ccc(OC)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C32H35NO9/c1-39-22-17-13-21(14-18-22)33-25(24(30(33)37)10-6-9-19-7-4-3-5-8-19)20-11-15-23(16-12-20)41-32-28(36)26(34)27(35)29(42-32)31(38)40-2/h3-5,7-8,11-18,24-29,32,34-36H,6,9-10H2,1-2H3/t24-,25-,26+,27+,28-,29+,32-/m1/s1
InChIKeyFIZSHOMKWAAVGK-BIPQFDCDSA-N
XLogP2.78
TPSA134.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (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-carboxylate?
The IUPAC name of methyl (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-carboxylate (CID 10325845) is methyl (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-carboxylate.
What is the SMILES notation for methyl (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-carboxylate?
The canonical SMILES for methyl (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-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CCCc4ccccc4)C(=O)N3c3ccc(OC)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of methyl (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-carboxylate?
The InChIKey is FIZSHOMKWAAVGK-BIPQFDCDSA-N. The full InChI is InChI=1S/C32H35NO9/c1-39-22-17-13-21(14-18-22)33-25(24(30(33)37)10-6-9-19-7-4-3-5-8-19)20-11-15-23(16-12-20)41-32-28(36)26(34)27(35)29(42-32)31(38)40-2/h3-5,7-8,11-18,24-29,32,34-36H,6,9-10H2,1-2H3/t24-,25-,26+,27+,28-,29+,32-/m1/s1.
What are the key properties of methyl (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-carboxylate?
methyl (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-carboxylate has a molecular weight of 577.63 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (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-carboxylate is sourced from PubChem (CID 10325845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).