2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide

C25H37NO16 — CID 67796069

IUPAC2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide
SMILESO=C(CC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)OC(O)C(O)[C@H]3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O)Nc1ccccc1
InChIInChI=1S/C25H37NO16/c27-7-11-21(16(32)18(34)23(37)38-11)41-25-20(36)17(33)22(12(8-28)40-25)42-24-19(35)15(31)14(30)10(39-24)6-13(29)26-9-4-2-1-3-5-9/h1-5,10-12,14-25,27-28,30-37H,6-8H2,(H,26,29)/t10?,11?,12?,14-,15+,16-,17-,18?,19?,20?,21-,22-,23?,24+,25+/m1/s1
InChIKeyCAGADKPQQMXBCA-PVTFZTITSA-N
MW607.56 g/mol
LogP-5.54
Rot. Bonds9

About 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide

2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide (PubChem CID 67796069) has the molecular formula C25H37NO16 and a molecular weight of 607.56 g/mol. Its IUPAC name is 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide
PubChem CID67796069
Molecular FormulaC25H37NO16
Molecular Weight607.56 g/mol
Exact Mass607.21
IUPAC Name2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide
SMILESO=C(CC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)OC(O)C(O)[C@H]3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O)Nc1ccccc1
InChIInChI=1S/C25H37NO16/c27-7-11-21(16(32)18(34)23(37)38-11)41-25-20(36)17(33)22(12(8-28)40-25)42-24-19(35)15(31)14(30)10(39-24)6-13(29)26-9-4-2-1-3-5-9/h1-5,10-12,14-25,27-28,30-37H,6-8H2,(H,26,29)/t10?,11?,12?,14-,15+,16-,17-,18?,19?,20?,21-,22-,23?,24+,25+/m1/s1
InChIKeyCAGADKPQQMXBCA-PVTFZTITSA-N
XLogP-5.54
TPSA277.55 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.56
LogP ≤ 5-5.54
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide?
The IUPAC name of 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide (CID 67796069) is 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide is O=C(CC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@@H]3C(CO)OC(O)C(O)[C@H]3O)C(O)[C@H]2O)C(O)[C@@H](O)[C@@H]1O)Nc1ccccc1.
What is the InChIKey of 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide?
The InChIKey is CAGADKPQQMXBCA-PVTFZTITSA-N. The full InChI is InChI=1S/C25H37NO16/c27-7-11-21(16(32)18(34)23(37)38-11)41-25-20(36)17(33)22(12(8-28)40-25)42-24-19(35)15(31)14(30)10(39-24)6-13(29)26-9-4-2-1-3-5-9/h1-5,10-12,14-25,27-28,30-37H,6-8H2,(H,26,29)/t10?,11?,12?,14-,15+,16-,17-,18?,19?,20?,21-,22-,23?,24+,25+/m1/s1.
What are the key properties of 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide?
2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide has a molecular weight of 607.56 g/mol, XLogP of -5.54, 9 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S,6S)-6-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(3S,4R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]-N-phenylacetamide is sourced from PubChem (CID 67796069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).