[(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C29H39NO15 — CID 46780680

IUPAC[(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@@H](O)C(CO)O[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H39NO15/c1-14(32)30-22-25(23(37)20(11-31)43-28(22)39-12-19-9-7-6-8-10-19)45-29-27(42-18(5)36)26(41-17(4)35)24(40-16(3)34)21(44-29)13-38-15(2)33/h6-10,20-29,31,37H,11-13H2,1-5H3,(H,30,32)/t20?,21?,22?,23-,24-,25?,26?,27?,28-,29-/m0/s1
InChIKeyHWDXXTUCTSBEQC-RGEVOENLSA-N
MW641.62 g/mol
LogP-0.75
Rot. Bonds12

About [(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 46780680) has the molecular formula C29H39NO15 and a molecular weight of 641.62 g/mol. Its IUPAC name is [(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID46780680
Molecular FormulaC29H39NO15
Molecular Weight641.62 g/mol
Exact Mass641.23
IUPAC Name[(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)NC1C(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@@H](O)C(CO)O[C@@H]1OCc1ccccc1
InChIInChI=1S/C29H39NO15/c1-14(32)30-22-25(23(37)20(11-31)43-28(22)39-12-19-9-7-6-8-10-19)45-29-27(42-18(5)36)26(41-17(4)35)24(40-16(3)34)21(44-29)13-38-15(2)33/h6-10,20-29,31,37H,11-13H2,1-5H3,(H,30,32)/t20?,21?,22?,23-,24-,25?,26?,27?,28-,29-/m0/s1
InChIKeyHWDXXTUCTSBEQC-RGEVOENLSA-N
XLogP-0.75
TPSA211.68 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.62
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 46780680) is [(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)NC1C(O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)[C@@H](O)C(CO)O[C@@H]1OCc1ccccc1.
What is the InChIKey of [(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is HWDXXTUCTSBEQC-RGEVOENLSA-N. The full InChI is InChI=1S/C29H39NO15/c1-14(32)30-22-25(23(37)20(11-31)43-28(22)39-12-19-9-7-6-8-10-19)45-29-27(42-18(5)36)26(41-17(4)35)24(40-16(3)34)21(44-29)13-38-15(2)33/h6-10,20-29,31,37H,11-13H2,1-5H3,(H,30,32)/t20?,21?,22?,23-,24-,25?,26?,27?,28-,29-/m0/s1.
What are the key properties of [(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 641.62 g/mol, XLogP of -0.75, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[(3R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl]oxy-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 46780680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).