[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate

C32H38O12S — CID 11114935

IUPAC[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate
SMILESCCS[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H38O12S/c1-6-45-32-28(41-20(5)34)27(25(18(3)39-32)43-30(37)22-15-11-8-12-16-22)44-31-26(40-19(4)33)23(35)24(17(2)38-31)42-29(36)21-13-9-7-10-14-21/h7-18,23-28,31-32,35H,6H2,1-5H3/t17-,18-,23+,24-,25-,26+,27+,28+,31-,32-/m0/s1
InChIKeyWQPAYCYTGQNFKE-AKWXUOGKSA-N
MW646.71 g/mol
LogP3.29
Rot. Bonds10

About [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate

[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate (PubChem CID 11114935) has the molecular formula C32H38O12S and a molecular weight of 646.71 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate
PubChem CID11114935
Molecular FormulaC32H38O12S
Molecular Weight646.71 g/mol
Exact Mass646.21
IUPAC Name[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate
SMILESCCS[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C32H38O12S/c1-6-45-32-28(41-20(5)34)27(25(18(3)39-32)43-30(37)22-15-11-8-12-16-22)44-31-26(40-19(4)33)23(35)24(17(2)38-31)42-29(36)21-13-9-7-10-14-21/h7-18,23-28,31-32,35H,6H2,1-5H3/t17-,18-,23+,24-,25-,26+,27+,28+,31-,32-/m0/s1
InChIKeyWQPAYCYTGQNFKE-AKWXUOGKSA-N
XLogP3.29
TPSA153.12 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

[(3R,6S)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 138981486
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyl-2-[[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] benzoate
CID 134937432
[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
CID 54426439
methyl (2S,3S,4S,5R,6S)-4-acetyloxy-3,5-dibenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 101157627
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 177106735
[(3R,6R)-4-acetyloxy-6-ethylsulfanyl-2-methyl-5-phenylmethoxyoxan-3-yl] acetate
CID 134841126
[(2S,3R,4R,5S,6S)-5-acetyloxy-3-benzoyloxy-2-[(2R,3S,4S,5R,6R)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-6-methyloxan-4-yl] benzoate
CID 11803367
[(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
[(2S,3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl] benzoate
CID 11163924
methyl (3S,6S)-3,4,5-tribenzoyloxy-6-ethylsulfanyloxane-2-carboxylate
CID 131700496
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate (CID 11114935) is [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate is CCS[C@@H]1O[C@@H](C)[C@H](OC(=O)c2ccccc2)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)c3ccccc3)[C@@H](O)[C@H]2OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate?
The InChIKey is WQPAYCYTGQNFKE-AKWXUOGKSA-N. The full InChI is InChI=1S/C32H38O12S/c1-6-45-32-28(41-20(5)34)27(25(18(3)39-32)43-30(37)22-15-11-8-12-16-22)44-31-26(40-19(4)33)23(35)24(17(2)38-31)42-29(36)21-13-9-7-10-14-21/h7-18,23-28,31-32,35H,6H2,1-5H3/t17-,18-,23+,24-,25-,26+,27+,28+,31-,32-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate?
[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate has a molecular weight of 646.71 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-2-ethylsulfanyl-6-methyloxan-4-yl]oxy-4-hydroxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 11114935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).