[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C26H37NO20S — CID 51349601

IUPAC[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H37NO20S/c1-10(28)37-8-17-20(22(41-13(4)31)23(42-14(5)32)25(45-17)44-16(7)34)47-26-24(43-15(6)33)21(40-12(3)30)19(39-11(2)29)18(46-26)9-38-48(27,35)36/h17-26H,8-9H2,1-7H3,(H2,27,35,36)/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
InChIKeyZNSYRLPWDFUNDX-PCIRLDFKSA-N
MW715.64 g/mol
LogP-2.17
Rot. Bonds13

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

[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 51349601) has the molecular formula C26H37NO20S and a molecular weight of 715.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID51349601
Molecular FormulaC26H37NO20S
Molecular Weight715.64 g/mol
Exact Mass715.16
IUPAC Name[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H37NO20S/c1-10(28)37-8-17-20(22(41-13(4)31)23(42-14(5)32)25(45-17)44-16(7)34)47-26-24(43-15(6)33)21(40-12(3)30)19(39-11(2)29)18(46-26)9-38-48(27,35)36/h17-26H,8-9H2,1-7H3,(H2,27,35,36)/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1
InChIKeyZNSYRLPWDFUNDX-PCIRLDFKSA-N
XLogP-2.17
TPSA281.18 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.64
LogP ≤ 5-2.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)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,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 51349601) is [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COS(N)(=O)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is ZNSYRLPWDFUNDX-PCIRLDFKSA-N. The full InChI is InChI=1S/C26H37NO20S/c1-10(28)37-8-17-20(22(41-13(4)31)23(42-14(5)32)25(45-17)44-16(7)34)47-26-24(43-15(6)33)21(40-12(3)30)19(39-11(2)29)18(46-26)9-38-48(27,35)36/h17-26H,8-9H2,1-7H3,(H2,27,35,36)/t17-,18-,19-,20-,21+,22+,23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 715.64 g/mol, XLogP of -2.17, 13 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(sulfamoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 51349601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).