methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate

C32H39NO18 — CID 101267473

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]2NC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H39NO18/c1-14(34)43-13-21-23(44-15(2)35)24(22(31(49-21)48-19(6)39)33-29(40)20-11-9-8-10-12-20)50-32-28(47-18(5)38)26(46-17(4)37)25(45-16(3)36)27(51-32)30(41)42-7/h8-12,21-28,31-32H,13H2,1-7H3,(H,33,40)/t21-,22-,23+,24-,25+,26+,27+,28-,31?,32-/m1/s1
InChIKeyXZNZYYXMMDMWLQ-MYBLTAMNSA-N
MW725.65 g/mol
LogP-0.35
Rot. Bonds12

About methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate (PubChem CID 101267473) has the molecular formula C32H39NO18 and a molecular weight of 725.65 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate
PubChem CID101267473
Molecular FormulaC32H39NO18
Molecular Weight725.65 g/mol
Exact Mass725.22
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]2NC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C32H39NO18/c1-14(34)43-13-21-23(44-15(2)35)24(22(31(49-21)48-19(6)39)33-29(40)20-11-9-8-10-12-20)50-32-28(47-18(5)38)26(46-17(4)37)25(45-16(3)36)27(51-32)30(41)42-7/h8-12,21-28,31-32H,13H2,1-7H3,(H,33,40)/t21-,22-,23+,24-,25+,26+,27+,28-,31?,32-/m1/s1
InChIKeyXZNZYYXMMDMWLQ-MYBLTAMNSA-N
XLogP-0.35
TPSA240.89 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.65
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate with MolForge

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Related Compounds

[(3R,4R,5S)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 134554132
[(3R,4R)-3,4,6-triacetyloxy-5-benzamidooxan-2-yl]methyl acetate
CID 118891119
[(2S,3R,4R,5R,6R)-3,4,6-triacetyloxy-5-[(4-fluorobenzoyl)amino]oxan-2-yl]methyl acetate
CID 129421492
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
[(3R,4R,6S)-3,4,6-triacetyloxy-5-[(3-hydroxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 118890995
[3,4,6-triacetyloxy-5-[(4-acetyloxybenzoyl)amino]oxan-2-yl]methyl acetate
CID 5082995
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-benzamido-6-bromooxan-2-yl]methyl acetate
CID 70005144
methyl 4,5,6-triacetyloxy-3-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxane-2-carboxylate
CID 154983072
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139624318
[(2R,3S,4R,5R)-5-acetamido-4,6-diacetyloxy-3-[(2S,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12900926

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate (CID 101267473) is methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(OC(C)=O)[C@@H]2NC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate?
The InChIKey is XZNZYYXMMDMWLQ-MYBLTAMNSA-N. The full InChI is InChI=1S/C32H39NO18/c1-14(34)43-13-21-23(44-15(2)35)24(22(31(49-21)48-19(6)39)33-29(40)20-11-9-8-10-12-20)50-32-28(47-18(5)38)26(46-17(4)37)25(45-16(3)36)27(51-32)30(41)42-7/h8-12,21-28,31-32H,13H2,1-7H3,(H,33,40)/t21-,22-,23+,24-,25+,26+,27+,28-,31?,32-/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate has a molecular weight of 725.65 g/mol, XLogP of -0.35, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(3R,4R,5R,6R)-2,5-diacetyloxy-6-(acetyloxymethyl)-3-benzamidooxan-4-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 101267473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).