3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide

C44H52N2O16 — CID 46837520

IUPAC3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide
SMILESO=C(NCCOCCOCCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C44H52N2O16/c47-23-33-35(49)37(51)39(53)43(61-33)59-31-11-7-25(8-12-31)27-3-1-5-29(21-27)41(55)45-15-17-57-19-20-58-18-16-46-42(56)30-6-2-4-28(22-30)26-9-13-32(14-10-26)60-44-40(54)38(52)36(50)34(24-48)62-44/h1-14,21-22,33-40,43-44,47-54H,15-20,23-24H2,(H,45,55)(H,46,56)/t33-,34-,35-,36-,37+,38+,39+,40+,43+,44+/m1/s1
InChIKeyQNGJRVKVUHJDJP-UMTGIYOBSA-N
MW864.90 g/mol
LogP-0.43
Rot. Bonds19

About 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide

3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 46837520) has the molecular formula C44H52N2O16 and a molecular weight of 864.90 g/mol. Its IUPAC name is 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide
PubChem CID46837520
Molecular FormulaC44H52N2O16
Molecular Weight864.90 g/mol
Exact Mass864.33
IUPAC Name3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide
SMILESO=C(NCCOCCOCCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1
InChIInChI=1S/C44H52N2O16/c47-23-33-35(49)37(51)39(53)43(61-33)59-31-11-7-25(8-12-31)27-3-1-5-29(21-27)41(55)45-15-17-57-19-20-58-18-16-46-42(56)30-6-2-4-28(22-30)26-9-13-32(14-10-26)60-44-40(54)38(52)36(50)34(24-48)62-44/h1-14,21-22,33-40,43-44,47-54H,15-20,23-24H2,(H,45,55)(H,46,56)/t33-,34-,35-,36-,37+,38+,39+,40+,43+,44+/m1/s1
InChIKeyQNGJRVKVUHJDJP-UMTGIYOBSA-N
XLogP-0.43
TPSA275.42 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.90
LogP ≤ 5-0.43
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 46837520) is 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide is O=C(NCCOCCOCCNC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)c1.
What is the InChIKey of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is QNGJRVKVUHJDJP-UMTGIYOBSA-N. The full InChI is InChI=1S/C44H52N2O16/c47-23-33-35(49)37(51)39(53)43(61-33)59-31-11-7-25(8-12-31)27-3-1-5-29(21-27)41(55)45-15-17-57-19-20-58-18-16-46-42(56)30-6-2-4-28(22-30)26-9-13-32(14-10-26)60-44-40(54)38(52)36(50)34(24-48)62-44/h1-14,21-22,33-40,43-44,47-54H,15-20,23-24H2,(H,45,55)(H,46,56)/t33-,34-,35-,36-,37+,38+,39+,40+,43+,44+/m1/s1.
What are the key properties of 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide?
3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 864.90 g/mol, XLogP of -0.43, 19 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-N-[2-[2-[2-[[3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoyl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 46837520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).