sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate

C34H35N2NaO11 — CID 162644948

IUPACsodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate
SMILESC#Cc1ccc(CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4ccc(O)cc4)cc3)O2)cc1.[Na+]
InChIInChI=1S/C34H36N2O11.Na/c1-2-20-3-5-22(6-4-20)19-46-34(33(44)45)16-26(39)30(36-29(42)18-37)32(47-34)31(43)27(40)17-35-28(41)15-21-7-9-23(10-8-21)24-11-13-25(38)14-12-24;/h1,3-14,26-27,30-32,37-40,43H,15-19H2,(H,35,41)(H,36,42)(H,44,45);/q;+1/p-1/t26-,27+,30+,31+,32+,34+;/m0./s1
InChIKeyLURFFRCRVLKSIR-RXHLSFCXSA-M
MW670.65 g/mol
LogP-4.29
Rot. Bonds13

About sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate

sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate (PubChem CID 162644948) has the molecular formula C34H35N2NaO11 and a molecular weight of 670.65 g/mol. Its IUPAC name is sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate
PubChem CID162644948
Molecular FormulaC34H35N2NaO11
Molecular Weight670.65 g/mol
Exact Mass670.21
IUPAC Namesodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate
SMILESC#Cc1ccc(CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4ccc(O)cc4)cc3)O2)cc1.[Na+]
InChIInChI=1S/C34H36N2O11.Na/c1-2-20-3-5-22(6-4-20)19-46-34(33(44)45)16-26(39)30(36-29(42)18-37)32(47-34)31(43)27(40)17-35-28(41)15-21-7-9-23(10-8-21)24-11-13-25(38)14-12-24;/h1,3-14,26-27,30-32,37-40,43H,15-19H2,(H,35,41)(H,36,42)(H,44,45);/q;+1/p-1/t26-,27+,30+,31+,32+,34+;/m0./s1
InChIKeyLURFFRCRVLKSIR-RXHLSFCXSA-M
XLogP-4.29
TPSA217.94 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500670.65
LogP ≤ 5-4.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate?
The IUPAC name of sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate (CID 162644948) is sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate.
What is the SMILES notation for sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate?
The canonical SMILES for sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate is C#Cc1ccc(CO[C@]2(C(=O)[O-])C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)Cc3ccc(-c4ccc(O)cc4)cc3)O2)cc1.[Na+].
What is the InChIKey of sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate?
The InChIKey is LURFFRCRVLKSIR-RXHLSFCXSA-M. The full InChI is InChI=1S/C34H36N2O11.Na/c1-2-20-3-5-22(6-4-20)19-46-34(33(44)45)16-26(39)30(36-29(42)18-37)32(47-34)31(43)27(40)17-35-28(41)15-21-7-9-23(10-8-21)24-11-13-25(38)14-12-24;/h1,3-14,26-27,30-32,37-40,43H,15-19H2,(H,35,41)(H,36,42)(H,44,45);/q;+1/p-1/t26-,27+,30+,31+,32+,34+;/m0./s1.
What are the key properties of sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate?
sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate has a molecular weight of 670.65 g/mol, XLogP of -4.29, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2R,4S,5R,6R)-6-[(1R,2R)-1,2-dihydroxy-3-[[2-[4-(4-hydroxyphenyl)phenyl]acetyl]amino]propyl]-2-[(4-ethynylphenyl)methoxy]-4-hydroxy-5-[(2-hydroxyacetyl)amino]oxane-2-carboxylate is sourced from PubChem (CID 162644948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).