[(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate

C43H51NO11S — CID 135032920

IUPAC[(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate
SMILESCO[C@H]1O[C@@H](COCc2ccccc2)[C@H](O[C@H]2C[C@H](NS(=O)(=O)c3ccc(C)cc3)[C@@H](OC(C)=O)C(C)O2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C43H51NO11S/c1-29-20-22-35(23-21-29)56(46,47)44-36-24-38(52-30(2)39(36)53-31(3)45)55-40-37(28-49-25-32-14-8-5-9-15-32)54-43(48-4)42(51-27-34-18-12-7-13-19-34)41(40)50-26-33-16-10-6-11-17-33/h5-23,30,36-44H,24-28H2,1-4H3/t30?,36-,37-,38-,39-,40-,41?,42?,43-/m0/s1
InChIKeySGYIRGMLKLWKFD-ASVKOCOHSA-N
MW789.94 g/mol
LogP5.85
Rot. Bonds17

About [(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate

[(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate (PubChem CID 135032920) has the molecular formula C43H51NO11S and a molecular weight of 789.94 g/mol. Its IUPAC name is [(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate
PubChem CID135032920
Molecular FormulaC43H51NO11S
Molecular Weight789.94 g/mol
Exact Mass789.32
IUPAC Name[(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate
SMILESCO[C@H]1O[C@@H](COCc2ccccc2)[C@H](O[C@H]2C[C@H](NS(=O)(=O)c3ccc(C)cc3)[C@@H](OC(C)=O)C(C)O2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C43H51NO11S/c1-29-20-22-35(23-21-29)56(46,47)44-36-24-38(52-30(2)39(36)53-31(3)45)55-40-37(28-49-25-32-14-8-5-9-15-32)54-43(48-4)42(51-27-34-18-12-7-13-19-34)41(40)50-26-33-16-10-6-11-17-33/h5-23,30,36-44H,24-28H2,1-4H3/t30?,36-,37-,38-,39-,40-,41?,42?,43-/m0/s1
InChIKeySGYIRGMLKLWKFD-ASVKOCOHSA-N
XLogP5.85
TPSA137.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate?
The IUPAC name of [(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate (CID 135032920) is [(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate?
The canonical SMILES for [(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate is CO[C@H]1O[C@@H](COCc2ccccc2)[C@H](O[C@H]2C[C@H](NS(=O)(=O)c3ccc(C)cc3)[C@@H](OC(C)=O)C(C)O2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of [(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate?
The InChIKey is SGYIRGMLKLWKFD-ASVKOCOHSA-N. The full InChI is InChI=1S/C43H51NO11S/c1-29-20-22-35(23-21-29)56(46,47)44-36-24-38(52-30(2)39(36)53-31(3)45)55-40-37(28-49-25-32-14-8-5-9-15-32)54-43(48-4)42(51-27-34-18-12-7-13-19-34)41(40)50-26-33-16-10-6-11-17-33/h5-23,30,36-44H,24-28H2,1-4H3/t30?,36-,37-,38-,39-,40-,41?,42?,43-/m0/s1.
What are the key properties of [(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate?
[(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate has a molecular weight of 789.94 g/mol, XLogP of 5.85, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-6-[(2S,3S,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-methyl-4-[(4-methylphenyl)sulfonylamino]oxan-3-yl] acetate is sourced from PubChem (CID 135032920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).