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

C26H36O17S — CID 11204539

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-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](S)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H36O17S/c1-10(27)34-8-17-19(36-12(3)29)21(37-13(4)30)23(39-15(6)32)25(41-17)43-20-18(9-35-11(2)28)42-26(44)24(40-16(7)33)22(20)38-14(5)31/h17-26,44H,8-9H2,1-7H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26+/m1/s1
InChIKeyCBJRSZGMIHOXAN-NDMRNNIMSA-N
MW652.62 g/mol
LogP-0.46
Rot. Bonds11

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-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-sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 11204539) has the molecular formula C26H36O17S and a molecular weight of 652.62 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-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-sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID11204539
Molecular FormulaC26H36O17S
Molecular Weight652.62 g/mol
Exact Mass652.17
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-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](S)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C26H36O17S/c1-10(27)34-8-17-19(36-12(3)29)21(37-13(4)30)23(39-15(6)32)25(41-17)43-20-18(9-35-11(2)28)42-26(44)24(40-16(7)33)22(20)38-14(5)31/h17-26,44H,8-9H2,1-7H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26+/m1/s1
InChIKeyCBJRSZGMIHOXAN-NDMRNNIMSA-N
XLogP-0.46
TPSA211.79 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.62
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

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beta-D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-alpha-D-glucopyranosyl)-, 1,2,3,6-tetraacetate
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CID 42597615
D-Glucopyranose, 4-O-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-, tetraacetate
CID 107429
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CID 11193235
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CID 219901

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-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-sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 11204539) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-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-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-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](S)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-sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is CBJRSZGMIHOXAN-NDMRNNIMSA-N. The full InChI is InChI=1S/C26H36O17S/c1-10(27)34-8-17-19(36-12(3)29)21(37-13(4)30)23(39-15(6)32)25(41-17)43-20-18(9-35-11(2)28)42-26(44)24(40-16(7)33)22(20)38-14(5)31/h17-26,44H,8-9H2,1-7H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26+/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-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-sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 652.62 g/mol, XLogP of -0.46, 11 rotatable bonds, 1 hydrogen bond donors, and 18 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-sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 11204539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).