[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate

C33H44N2O21S2 — CID 46197790

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(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/C33H44N2O21S2/c1-15(36)47-13-24-26(49-17(3)38)28(50-18(4)39)30(52-20(6)41)32(54-24)56-27-25(14-48-16(2)37)55-33(31(53-21(7)42)29(27)51-19(5)40)58(45,46)35-12-22-8-10-23(11-9-22)57(34,43)44/h8-11,24-33,35H,12-14H2,1-7H3,(H2,34,43,44)/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+/m1/s1
InChIKeyRMHAYQJKUUSZJQ-JUJWBDIVSA-N
MW868.84 g/mol
LogP-1.63
Rot. Bonds16

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

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 46197790) has the molecular formula C33H44N2O21S2 and a molecular weight of 868.84 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID46197790
Molecular FormulaC33H44N2O21S2
Molecular Weight868.84 g/mol
Exact Mass868.19
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(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/C33H44N2O21S2/c1-15(36)47-13-24-26(49-17(3)38)28(50-18(4)39)30(52-20(6)41)32(54-24)56-27-25(14-48-16(2)37)55-33(31(53-21(7)42)29(27)51-19(5)40)58(45,46)35-12-22-8-10-23(11-9-22)57(34,43)44/h8-11,24-33,35H,12-14H2,1-7H3,(H2,34,43,44)/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+/m1/s1
InChIKeyRMHAYQJKUUSZJQ-JUJWBDIVSA-N
XLogP-1.63
TPSA318.12 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.84
LogP ≤ 5-1.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-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,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 46197790) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)[C@H](OC(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,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is RMHAYQJKUUSZJQ-JUJWBDIVSA-N. The full InChI is InChI=1S/C33H44N2O21S2/c1-15(36)47-13-24-26(49-17(3)38)28(50-18(4)39)30(52-20(6)41)32(54-24)56-27-25(14-48-16(2)37)55-33(31(53-21(7)42)29(27)51-19(5)40)58(45,46)35-12-22-8-10-23(11-9-22)57(34,43)44/h8-11,24-33,35H,12-14H2,1-7H3,(H2,34,43,44)/t24-,25-,26-,27-,28+,29+,30-,31-,32-,33+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 868.84 g/mol, XLogP of -1.63, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylsulfamoyl]oxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 46197790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).