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

C33H44N2O19S2 — CID 46197571

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](SNCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H44N2O19S2/c1-15(36)45-13-24-26(47-17(3)38)28(48-18(4)39)30(50-20(6)41)32(52-24)54-27-25(14-46-16(2)37)53-33(31(51-21(7)42)29(27)49-19(5)40)55-35-12-22-8-10-23(11-9-22)56(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
InChIKeyQBHMZQXJFAQAPZ-WPHPRKDWSA-N
MW836.84 g/mol
LogP-0.31
Rot. Bonds16

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

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 46197571) has the molecular formula C33H44N2O19S2 and a molecular weight of 836.84 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID46197571
Molecular FormulaC33H44N2O19S2
Molecular Weight836.84 g/mol
Exact Mass836.20
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](SNCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H44N2O19S2/c1-15(36)45-13-24-26(47-17(3)38)28(48-18(4)39)30(50-20(6)41)32(52-24)54-27-25(14-46-16(2)37)53-33(31(51-21(7)42)29(27)49-19(5)40)55-35-12-22-8-10-23(11-9-22)56(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
InChIKeyQBHMZQXJFAQAPZ-WPHPRKDWSA-N
XLogP-0.31
TPSA283.98 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.84
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 46197571) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](SNCc3ccc(S(N)(=O)=O)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is QBHMZQXJFAQAPZ-WPHPRKDWSA-N. The full InChI is InChI=1S/C33H44N2O19S2/c1-15(36)45-13-24-26(47-17(3)38)28(48-18(4)39)30(50-20(6)41)32(52-24)54-27-25(14-46-16(2)37)53-33(31(51-21(7)42)29(27)49-19(5)40)55-35-12-22-8-10-23(11-9-22)56(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,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 836.84 g/mol, XLogP of -0.31, 16 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[(4-sulfamoylphenyl)methylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 46197571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).