[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C33H43NO17 — CID 71299437

IUPAC[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H43NO17/c1-16(35)34-26-29(27(45-19(4)38)24(14-42-17(2)36)49-32(26)44-13-23-11-9-8-10-12-23)51-33-31(48-22(7)41)30(47-21(6)40)28(46-20(5)39)25(50-33)15-43-18(3)37/h8-12,24-33H,13-15H2,1-7H3,(H,34,35)/t24-,25-,26-,27+,28+,29-,30+,31-,32+,33+/m1/s1
InChIKeyJRXJPDIFFVHMRH-MUWZFAHCSA-N
MW725.70 g/mol
LogP0.40
Rot. Bonds14

About [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 71299437) has the molecular formula C33H43NO17 and a molecular weight of 725.70 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID71299437
Molecular FormulaC33H43NO17
Molecular Weight725.70 g/mol
Exact Mass725.25
IUPAC Name[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H43NO17/c1-16(35)34-26-29(27(45-19(4)38)24(14-42-17(2)36)49-32(26)44-13-23-11-9-8-10-12-23)51-33-31(48-22(7)41)30(47-21(6)40)28(46-20(5)39)25(50-33)15-43-18(3)37/h8-12,24-33H,13-15H2,1-7H3,(H,34,35)/t24-,25-,26-,27+,28+,29-,30+,31-,32+,33+/m1/s1
InChIKeyJRXJPDIFFVHMRH-MUWZFAHCSA-N
XLogP0.40
TPSA223.82 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.70
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 71299437) is [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1O[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is JRXJPDIFFVHMRH-MUWZFAHCSA-N. The full InChI is InChI=1S/C33H43NO17/c1-16(35)34-26-29(27(45-19(4)38)24(14-42-17(2)36)49-32(26)44-13-23-11-9-8-10-12-23)51-33-31(48-22(7)41)30(47-21(6)40)28(46-20(5)39)25(50-33)15-43-18(3)37/h8-12,24-33H,13-15H2,1-7H3,(H,34,35)/t24-,25-,26-,27+,28+,29-,30+,31-,32+,33+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 725.70 g/mol, XLogP of 0.40, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-acetamido-3-acetyloxy-6-phenylmethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 71299437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).