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

C34H46N2O19S2 — CID 46700800

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 46700800) has the molecular formula C34H46N2O19S2 and a molecular weight of 850.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 46700800
• Molecular Formula: C34H46N2O19S2
• Molecular Weight: 850.87 g/mol
• Exact Mass: 850.21
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](SNCCc2ccc(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
• InChI: InChI=1S/C34H46N2O19S2/c1-16(37)46-14-25-27(48-18(3)39)29(49-19(4)40)31(51-21(6)42)33(53-25)55-28-26(15-47-17(2)38)54-34(32(52-22(7)43)30(28)50-20(5)41)56-36-13-12-23-8-10-24(11-9-23)57(35,44)45/h8-11,25-34,36H,12-15H2,1-7H3,(H2,35,44,45)/t25-,26-,27-,28-,29+,30+,31-,32-,33+,34+/m1/s1
• InChIKey: QHBKLUUOXQAXFY-CPDYKFRISA-N
• XLogP: -0.27
• TPSA: 283.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.87
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 46700800) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](SNCCc2ccc(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,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is QHBKLUUOXQAXFY-CPDYKFRISA-N. The full InChI is InChI=1S/C34H46N2O19S2/c1-16(37)46-14-25-27(48-18(3)39)29(49-19(4)40)31(51-21(6)42)33(53-25)55-28-26(15-47-17(2)38)54-34(32(52-22(7)43)30(28)50-20(5)41)56-36-13-12-23-8-10-24(11-9-23)57(35,44)45/h8-11,25-34,36H,12-15H2,1-7H3,(H2,35,44,45)/t25-,26-,27-,28-,29+,30+,31-,32-,33+,34+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 850.87 g/mol, XLogP of -0.27, 17 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[2-(4-sulfamoylphenyl)ethylamino]sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 46700800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).