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

C34H45N3O19S2 — CID 11657967

IUPAC[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,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(NC(=S)NNS(=O)(=O)c3ccc(C)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H45N3O19S2/c1-15-9-11-23(12-10-15)58(45,46)37-36-34(57)35-32-30(52-21(7)43)28(50-19(5)41)27(24(54-32)13-47-16(2)38)56-33-31(53-22(8)44)29(51-20(6)42)26(49-18(4)40)25(55-33)14-48-17(3)39/h9-12,24-33,37H,13-14H2,1-8H3,(H2,35,36,57)/t24-,25-,26-,27-,28+,29+,30-,31-,32?,33-/m1/s1
InChIKeyGJVVTSPUORSKBG-WLQLYWQLSA-N
MW863.87 g/mol
LogP-0.73
Rot. Bonds15

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

[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 11657967) has the molecular formula C34H45N3O19S2 and a molecular weight of 863.87 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
PubChem CID11657967
Molecular FormulaC34H45N3O19S2
Molecular Weight863.87 g/mol
Exact Mass863.21
IUPAC Name[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,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(NC(=S)NNS(=O)(=O)c3ccc(C)cc3)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C34H45N3O19S2/c1-15-9-11-23(12-10-15)58(45,46)37-36-34(57)35-32-30(52-21(7)43)28(50-19(5)41)27(24(54-32)13-47-16(2)38)56-33-31(53-22(8)44)29(51-20(6)42)26(49-18(4)40)25(55-33)14-48-17(3)39/h9-12,24-33,37H,13-14H2,1-8H3,(H2,35,36,57)/t24-,25-,26-,27-,28+,29+,30-,31-,32?,33-/m1/s1
InChIKeyGJVVTSPUORSKBG-WLQLYWQLSA-N
XLogP-0.73
TPSA282.02 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.87
LogP ≤ 5-0.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)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)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 11657967) is [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,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)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,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(NC(=S)NNS(=O)(=O)c3ccc(C)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)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is GJVVTSPUORSKBG-WLQLYWQLSA-N. The full InChI is InChI=1S/C34H45N3O19S2/c1-15-9-11-23(12-10-15)58(45,46)37-36-34(57)35-32-30(52-21(7)43)28(50-19(5)41)27(24(54-32)13-47-16(2)38)56-33-31(53-22(8)44)29(51-20(6)42)26(49-18(4)40)25(55-33)14-48-17(3)39/h9-12,24-33,37H,13-14H2,1-8H3,(H2,35,36,57)/t24-,25-,26-,27-,28+,29+,30-,31-,32?,33-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 863.87 g/mol, XLogP of -0.73, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-4,5-diacetyloxy-6-[[(4-methylphenyl)sulfonylamino]carbamothioylamino]-3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11657967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).