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

C28H39NO18S — CID 44568233

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)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](SCC(N)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H39NO18S/c1-11(30)38-8-18-21(40-13(3)32)23(41-14(4)33)25(43-16(6)35)27(45-18)47-22-19(9-39-12(2)31)46-28(48-10-20(29)37)26(44-17(7)36)24(22)42-15(5)34/h18-19,21-28H,8-10H2,1-7H3,(H2,29,37)/t18-,19-,21+,22-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyFQWXRBLFLZUWJG-VYBDAUMLSA-N
MW709.68 g/mol
LogP-1.18
Rot. Bonds14

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 44568233) has the molecular formula C28H39NO18S and a molecular weight of 709.68 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-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID44568233
Molecular FormulaC28H39NO18S
Molecular Weight709.68 g/mol
Exact Mass709.19
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)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](SCC(N)=O)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C28H39NO18S/c1-11(30)38-8-18-21(40-13(3)32)23(41-14(4)33)25(43-16(6)35)27(45-18)47-22-19(9-39-12(2)31)46-28(48-10-20(29)37)26(44-17(7)36)24(22)42-15(5)34/h18-19,21-28H,8-10H2,1-7H3,(H2,29,37)/t18-,19-,21+,22-,23+,24+,25-,26-,27+,28+/m1/s1
InChIKeyFQWXRBLFLZUWJG-VYBDAUMLSA-N
XLogP-1.18
TPSA254.88 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.68
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(2-amino-2-oxoethyl)sulfanyloxan-3-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,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 44568233) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)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](SCC(N)=O)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-(2-amino-2-oxoethyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is FQWXRBLFLZUWJG-VYBDAUMLSA-N. The full InChI is InChI=1S/C28H39NO18S/c1-11(30)38-8-18-21(40-13(3)32)23(41-14(4)33)25(43-16(6)35)27(45-18)47-22-19(9-39-12(2)31)46-28(48-10-20(29)37)26(44-17(7)36)24(22)42-15(5)34/h18-19,21-28H,8-10H2,1-7H3,(H2,29,37)/t18-,19-,21+,22-,23+,24+,25-,26-,27+,28+/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-(2-amino-2-oxoethyl)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-(2-amino-2-oxoethyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 709.68 g/mol, XLogP of -1.18, 14 rotatable bonds, 1 hydrogen bond donors, and 19 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-(2-amino-2-oxoethyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 44568233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).