[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate

C33H40Cl3NO17S — CID 139256540

IUPAC[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](Sc3ccccc3)O[C@H](COC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H40Cl3NO17S/c1-15(38)45-12-22-26(49-18(4)41)28(50-19(5)42)29(51-20(6)43)30(52-22)54-27-24(37-32(44)47-14-33(34,35)36)31(55-21-10-8-7-9-11-21)53-23(13-46-16(2)39)25(27)48-17(3)40/h7-11,22-31H,12-14H2,1-6H3,(H,37,44)/t22-,23-,24-,25+,26+,27-,28+,29-,30+,31+/m1/s1
InChIKeyLBRTWNHVZSSZTQ-RMKQSXTOSA-N
MW861.10 g/mol
LogP2.93
Rot. Bonds14

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 139256540) has the molecular formula C33H40Cl3NO17S and a molecular weight of 861.10 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate
PubChem CID139256540
Molecular FormulaC33H40Cl3NO17S
Molecular Weight861.10 g/mol
Exact Mass859.11
IUPAC Name[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](Sc3ccccc3)O[C@H](COC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C33H40Cl3NO17S/c1-15(38)45-12-22-26(49-18(4)41)28(50-19(5)42)29(51-20(6)43)30(52-22)54-27-24(37-32(44)47-14-33(34,35)36)31(55-21-10-8-7-9-11-21)53-23(13-46-16(2)39)25(27)48-17(3)40/h7-11,22-31H,12-14H2,1-6H3,(H,37,44)/t22-,23-,24-,25+,26+,27-,28+,29-,30+,31+/m1/s1
InChIKeyLBRTWNHVZSSZTQ-RMKQSXTOSA-N
XLogP2.93
TPSA223.82 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.10
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate (CID 139256540) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](NC(=O)OCC(Cl)(Cl)Cl)[C@H](Sc3ccccc3)O[C@H](COC(C)=O)[C@@H]2OC(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,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is LBRTWNHVZSSZTQ-RMKQSXTOSA-N. The full InChI is InChI=1S/C33H40Cl3NO17S/c1-15(38)45-12-22-26(49-18(4)41)28(50-19(5)42)29(51-20(6)43)30(52-22)54-27-24(37-32(44)47-14-33(34,35)36)31(55-21-10-8-7-9-11-21)53-23(13-46-16(2)39)25(27)48-17(3)40/h7-11,22-31H,12-14H2,1-6H3,(H,37,44)/t22-,23-,24-,25+,26+,27-,28+,29-,30+,31+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate?
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 861.10 g/mol, XLogP of 2.93, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyl-5-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139256540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).