[(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate

C35H40O19S2 — CID 10843167

IUPAC[(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate
SMILESCO[C@H]1O[C@H](CS[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H40O19S2/c1-18(36)46-16-24-26(47-19(2)37)28(48-20(3)38)31(49-21(4)39)35(51-24)55-17-25-27(54-56(42,43)44)29(52-32(40)22-12-8-6-9-13-22)30(34(45-5)50-25)53-33(41)23-14-10-7-11-15-23/h6-15,24-31,34-35H,16-17H2,1-5H3,(H,42,43,44)/t24-,25-,26+,27-,28+,29+,30-,31-,34+,35+/m1/s1
InChIKeyRNBATYFXIRABTN-NHDOMGKPSA-N
MW828.82 g/mol
LogP1.81
Rot. Bonds15

About [(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate

[(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate (PubChem CID 10843167) has the molecular formula C35H40O19S2 and a molecular weight of 828.82 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate
PubChem CID10843167
Molecular FormulaC35H40O19S2
Molecular Weight828.82 g/mol
Exact Mass828.16
IUPAC Name[(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate
SMILESCO[C@H]1O[C@H](CS[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H40O19S2/c1-18(36)46-16-24-26(47-19(2)37)28(48-20(3)38)31(49-21(4)39)35(51-24)55-17-25-27(54-56(42,43)44)29(52-32(40)22-12-8-6-9-13-22)30(34(45-5)50-25)53-33(41)23-14-10-7-11-15-23/h6-15,24-31,34-35H,16-17H2,1-5H3,(H,42,43,44)/t24-,25-,26+,27-,28+,29+,30-,31-,34+,35+/m1/s1
InChIKeyRNBATYFXIRABTN-NHDOMGKPSA-N
XLogP1.81
TPSA249.09 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.82
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate
CID 11977293
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methylsulfanyl]oxan-2-yl]methyl acetate
CID 101426083
[(2S,3S,4R,5R,6S)-4,5-dibenzoyloxy-6-[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]oxy-2-methyloxan-3-yl] benzoate
CID 15173442
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2S,3R,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2R,3R,4S,5S)-4-benzoyloxy-3-[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]oxy-5-[[(2R,3R,4S,5S)-3,4-dibenzoyloxy-5-methoxyoxolan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 57380903
[(2R,3R,4S,5S,6R)-5-acetyloxy-3,4-dibenzoyloxy-6-[(2S,3S,4S,5R,6R)-3,5-dibenzoyloxy-2-methoxy-6-[[(2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 101264141
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dimethoxyoxan-2-yl]methyl benzoate
CID 67062974

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate (CID 10843167) is [(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate is CO[C@H]1O[C@H](CS[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate?
The InChIKey is RNBATYFXIRABTN-NHDOMGKPSA-N. The full InChI is InChI=1S/C35H40O19S2/c1-18(36)46-16-24-26(47-19(2)37)28(48-20(3)38)31(49-21(4)39)35(51-24)55-17-25-27(54-56(42,43)44)29(52-32(40)22-12-8-6-9-13-22)30(34(45-5)50-25)53-33(41)23-14-10-7-11-15-23/h6-15,24-31,34-35H,16-17H2,1-5H3,(H,42,43,44)/t24-,25-,26+,27-,28+,29+,30-,31-,34+,35+/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate?
[(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate has a molecular weight of 828.82 g/mol, XLogP of 1.81, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-3-benzoyloxy-2-methoxy-5-sulfooxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylmethyl]oxan-4-yl] benzoate is sourced from PubChem (CID 10843167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).