[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate

C34H42BrNO16S — CID 165100053

IUPAC[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCCCCOCCNC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(OS(=O)(=O)Oc2ccc(CBr)cc2)c1
InChIInChI=1S/C34H42BrNO16S/c1-6-7-15-44-16-14-36-33(41)25-10-13-27(28(17-25)52-53(42,43)51-26-11-8-24(18-35)9-12-26)49-34-32(48-23(5)40)31(47-22(4)39)30(46-21(3)38)29(50-34)19-45-20(2)37/h8-13,17,29-32,34H,6-7,14-16,18-19H2,1-5H3,(H,36,41)/t29-,30+,31+,32+,34?/m1/s1
InChIKeyNUNDWCPLYWRVOD-ANTUIUBZSA-N
MW832.67 g/mol
LogP3.29
Rot. Bonds19

About [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate (PubChem CID 165100053) has the molecular formula C34H42BrNO16S and a molecular weight of 832.67 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate
PubChem CID165100053
Molecular FormulaC34H42BrNO16S
Molecular Weight832.67 g/mol
Exact Mass831.14
IUPAC Name[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate
SMILESCCCCOCCNC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(OS(=O)(=O)Oc2ccc(CBr)cc2)c1
InChIInChI=1S/C34H42BrNO16S/c1-6-7-15-44-16-14-36-33(41)25-10-13-27(28(17-25)52-53(42,43)51-26-11-8-24(18-35)9-12-26)49-34-32(48-23(5)40)31(47-22(4)39)30(46-21(3)38)29(50-34)19-45-20(2)37/h8-13,17,29-32,34H,6-7,14-16,18-19H2,1-5H3,(H,36,41)/t29-,30+,31+,32+,34?/m1/s1
InChIKeyNUNDWCPLYWRVOD-ANTUIUBZSA-N
XLogP3.29
TPSA214.59 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.67
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[2-[2-[2-[2-(methylideneamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxan-2-yl]methyl acetate
CID 163639341
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(3,5-didodecoxybenzoyl)amino]ethoxy]oxan-2-yl]methyl acetate
CID 101422658
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
CID 162776587
tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 162776578
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate
CID 122587871
[(2R,3R,4R,5R)-3-acetyloxy-6-[2-[4-(hydroxymethyl)phenoxy]sulfonyloxyphenoxy]-4,5-dimethyloxan-2-yl]methyl acetate
CID 163944856
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[4-(hydroxymethyl)phenoxy]oxan-2-yl]methyl acetate
CID 91295258
[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
CID 163593355
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2,5-dibromo-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 102296793
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[5-(hydroxymethyl)-2-methoxyphenoxy]oxan-2-yl]methyl acetate
CID 11988996

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate (CID 165100053) is [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate is CCCCOCCNC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)c(OS(=O)(=O)Oc2ccc(CBr)cc2)c1.
What is the InChIKey of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate?
The InChIKey is NUNDWCPLYWRVOD-ANTUIUBZSA-N. The full InChI is InChI=1S/C34H42BrNO16S/c1-6-7-15-44-16-14-36-33(41)25-10-13-27(28(17-25)52-53(42,43)51-26-11-8-24(18-35)9-12-26)49-34-32(48-23(5)40)31(47-22(4)39)30(46-21(3)38)29(50-34)19-45-20(2)37/h8-13,17,29-32,34H,6-7,14-16,18-19H2,1-5H3,(H,36,41)/t29-,30+,31+,32+,34?/m1/s1.
What are the key properties of [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate?
[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 832.67 g/mol, XLogP of 3.29, 19 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 165100053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).