[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate

C50H65NO17S2 — CID 131723893

IUPAC[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
SMILESCCCCCCCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H65NO17S2/c1-3-4-5-6-7-20-29-59-50-48(63-33-40-27-18-11-19-28-40)47(45(42(67-50)35-65-70(56,57)58)61-31-38-23-14-9-15-24-38)68-49-43(51-36(2)52)46(62-32-39-25-16-10-17-26-39)44(41(66-49)34-64-69(53,54)55)60-30-37-21-12-8-13-22-37/h8-19,21-28,41-50H,3-7,20,29-35H2,1-2H3,(H,51,52)(H,53,54,55)(H,56,57,58)/t41-,42-,43-,44-,45+,46-,47+,48-,49+,50-/m1/s1
InChIKeyXENALDWJVXAHCK-VZDSLJFGSA-N
MW1016.19 g/mol
LogP6.68
Rot. Bonds29

About [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate

[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate (PubChem CID 131723893) has the molecular formula C50H65NO17S2 and a molecular weight of 1016.19 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
PubChem CID131723893
Molecular FormulaC50H65NO17S2
Molecular Weight1016.19 g/mol
Exact Mass1015.37
IUPAC Name[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
SMILESCCCCCCCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@H]1OCc1ccccc1
InChIInChI=1S/C50H65NO17S2/c1-3-4-5-6-7-20-29-59-50-48(63-33-40-27-18-11-19-28-40)47(45(42(67-50)35-65-70(56,57)58)61-31-38-23-14-9-15-24-38)68-49-43(51-36(2)52)46(62-32-39-25-16-10-17-26-39)44(41(66-49)34-64-69(53,54)55)60-30-37-21-12-8-13-22-37/h8-19,21-28,41-50H,3-7,20,29-35H2,1-2H3,(H,51,52)(H,53,54,55)(H,56,57,58)/t41-,42-,43-,44-,45+,46-,47+,48-,49+,50-/m1/s1
InChIKeyXENALDWJVXAHCK-VZDSLJFGSA-N
XLogP6.68
TPSA230.14 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.19
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5R,6R)-2-octoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-diacetyloxy-2-(azidomethyl)oxan-3-yl] acetate
CID 11094437
[(2R,3R,4S,5R)-5-octoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl benzoate
CID 101138475
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10534027
(2R,3R,4S,5R,6R)-2-hexadecoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10259591
[(2R,3S,4S,5R,6R)-5-acetamido-3,4-dihydroxy-6-phenylmethoxyoxan-2-yl]methyl hydrogen sulfate
CID 132520647
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
N-[(2R,3R,4R,5S,6R)-2-pent-4-enoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 15043143
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate
CID 10843659
N-[(2R,3R,4R,5S,6R)-4-[[(2R,4aR,6R,8S,8aR)-7-oxo-2-phenyl-8-phenylmethoxy-4,4a,5,6,8,8a-hexahydrobenzo[d][1,3]dioxin-6-yl]oxy]-2-octoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 10581398
[5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate
CID 58627410
(2S,3S,4S,5R,6R)-6-[(2S,3R,4R,5R,6R)-3-acetamido-2-[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxy-4-phenylmethoxy-5-sulfooxyoxan-3-yl]oxy-5-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-5-sulfooxyoxane-2-carboxylic acid
CID 11062280

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate (CID 131723893) is [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate is CCCCCCCCO[C@@H]1O[C@H](COS(=O)(=O)O)[C@H](OCc2ccccc2)[C@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate?
The InChIKey is XENALDWJVXAHCK-VZDSLJFGSA-N. The full InChI is InChI=1S/C50H65NO17S2/c1-3-4-5-6-7-20-29-59-50-48(63-33-40-27-18-11-19-28-40)47(45(42(67-50)35-65-70(56,57)58)61-31-38-23-14-9-15-24-38)68-49-43(51-36(2)52)46(62-32-39-25-16-10-17-26-39)44(41(66-49)34-64-69(53,54)55)60-30-37-21-12-8-13-22-37/h8-19,21-28,41-50H,3-7,20,29-35H2,1-2H3,(H,51,52)(H,53,54,55)(H,56,57,58)/t41-,42-,43-,44-,45+,46-,47+,48-,49+,50-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate?
[(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1016.19 g/mol, XLogP of 6.68, 29 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(sulfooxymethyl)oxan-2-yl]oxy-6-octoxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 131723893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).