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

C35H47N3O19S2 — CID 57399232

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-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](NC(=S)NCCc3ccc(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/C35H47N3O19S2/c1-16(39)48-14-25-28(57-34-32(54-22(7)45)30(52-20(5)43)27(50-18(3)41)26(56-34)15-49-17(2)40)29(51-19(4)42)31(53-21(6)44)33(55-25)38-35(58)37-13-12-23-8-10-24(11-9-23)59(36,46)47/h8-11,25-34H,12-15H2,1-7H3,(H2,36,46,47)(H2,37,38,58)/t25-,26-,27+,28-,29+,30+,31-,32-,33-,34+/m1/s1
InChIKeyHIPPBEHEOAILBH-DWJUDJHJSA-N
MW877.90 g/mol
LogP-1.04
Rot. Bonds16

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

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 57399232) has the molecular formula C35H47N3O19S2 and a molecular weight of 877.90 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID57399232
Molecular FormulaC35H47N3O19S2
Molecular Weight877.90 g/mol
Exact Mass877.22
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-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](NC(=S)NCCc3ccc(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/C35H47N3O19S2/c1-16(39)48-14-25-28(57-34-32(54-22(7)45)30(52-20(5)43)27(50-18(3)41)26(56-34)15-49-17(2)40)29(51-19(4)42)31(53-21(6)44)33(55-25)38-35(58)37-13-12-23-8-10-24(11-9-23)59(36,46)47/h8-11,25-34H,12-15H2,1-7H3,(H2,36,46,47)(H2,37,38,58)/t25-,26-,27+,28-,29+,30+,31-,32-,33-,34+/m1/s1
InChIKeyHIPPBEHEOAILBH-DWJUDJHJSA-N
XLogP-1.04
TPSA296.01 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.90
LogP ≤ 5-1.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 57399232) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-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](NC(=S)NCCc3ccc(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,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is HIPPBEHEOAILBH-DWJUDJHJSA-N. The full InChI is InChI=1S/C35H47N3O19S2/c1-16(39)48-14-25-28(57-34-32(54-22(7)45)30(52-20(5)43)27(50-18(3)41)26(56-34)15-49-17(2)40)29(51-19(4)42)31(53-21(6)44)33(55-25)38-35(58)37-13-12-23-8-10-24(11-9-23)59(36,46)47/h8-11,25-34H,12-15H2,1-7H3,(H2,36,46,47)(H2,37,38,58)/t25-,26-,27+,28-,29+,30+,31-,32-,33-,34+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 877.90 g/mol, XLogP of -1.04, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-sulfamoylphenyl)ethylcarbamothioylamino]-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 57399232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).