[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate

C39H40NO14P — CID 11621933

IUPAC[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate
SMILESCOP(=O)(OC)OC[C@H]1O[C@H](OCCNC(=O)OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C39H40NO14P/c1-46-55(45,47-2)50-26-31-32(52-35(41)28-17-9-4-10-18-28)33(53-36(42)29-19-11-5-12-20-29)34(54-37(43)30-21-13-6-14-22-30)38(51-31)48-24-23-40-39(44)49-25-27-15-7-3-8-16-27/h3-22,31-34,38H,23-26H2,1-2H3,(H,40,44)/t31-,32-,33+,34+,38+/m1/s1
InChIKeyGALOYRMAZBGYFY-JPJNNHMFSA-N
MW777.72 g/mol
LogP5.75
Rot. Bonds17

About [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate

[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate (PubChem CID 11621933) has the molecular formula C39H40NO14P and a molecular weight of 777.72 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate
PubChem CID11621933
Molecular FormulaC39H40NO14P
Molecular Weight777.72 g/mol
Exact Mass777.22
IUPAC Name[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate
SMILESCOP(=O)(OC)OC[C@H]1O[C@H](OCCNC(=O)OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C39H40NO14P/c1-46-55(45,47-2)50-26-31-32(52-35(41)28-17-9-4-10-18-28)33(53-36(42)29-19-11-5-12-20-29)34(54-37(43)30-21-13-6-14-22-30)38(51-31)48-24-23-40-39(44)49-25-27-15-7-3-8-16-27/h3-22,31-34,38H,23-26H2,1-2H3,(H,40,44)/t31-,32-,33+,34+,38+/m1/s1
InChIKeyGALOYRMAZBGYFY-JPJNNHMFSA-N
XLogP5.75
TPSA180.45 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.72
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-[5-(phenylmethoxycarbonylamino)pentoxy]-3-[(2S,3R,4S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 59593596
[(2R,3R,4S,5R)-4,5-diacetyloxy-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 139648822
[(3R,4S,6S)-5-benzoyloxy-6-[(2R,3R,6S)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-3-yl]oxy-3,4-dihydroxyoxan-2-yl]methyl benzoate
CID 59921539
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-bis(phenylmethoxy)phosphoryloxyoxan-2-yl]methyl benzoate
CID 170416016
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3-[(2S,3R,4S,5S,6R)-3,5-dibenzoyloxy-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]oxan-2-yl]methyl benzoate
CID 177449922
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 122218192
[(2R,3S,4S,5R)-3,4,5-tribenzoyloxy-6-[2-(octadecanoylamino)ethoxy]oxan-2-yl]methyl benzoate
CID 90936285
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 101204775
[(2S,3R,4S,5S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-carbamoyloxyoxan-2-yl]oxy-6-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 118887957
methyl (2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6S)-3-acetyloxy-2-(acetyloxymethyl)-6-[(2S,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-[(2R,3R,4R,5R,6R)-3-benzoyloxy-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxy-2-methoxycarbonyloxan-3-yl]oxy-5-[(2,2,2-trichloroacetyl)amino]oxan-4-yl]oxyoxane-2-carboxylate
CID 54763055
benzyl N-[2-[(2S,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[[[(2R,3S,4R,5S,6R)-3-acetamido-6-[bis(phenylmethoxy)phosphoryloxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxyethyl]carbamate
CID 11722260
methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-methoxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-trimethylsilylethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-2-carboxylate
CID 101013654

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate (CID 11621933) is [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate is COP(=O)(OC)OC[C@H]1O[C@H](OCCNC(=O)OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate?
The InChIKey is GALOYRMAZBGYFY-JPJNNHMFSA-N. The full InChI is InChI=1S/C39H40NO14P/c1-46-55(45,47-2)50-26-31-32(52-35(41)28-17-9-4-10-18-28)33(53-36(42)29-19-11-5-12-20-29)34(54-37(43)30-21-13-6-14-22-30)38(51-31)48-24-23-40-39(44)49-25-27-15-7-3-8-16-27/h3-22,31-34,38H,23-26H2,1-2H3,(H,40,44)/t31-,32-,33+,34+,38+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate?
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate has a molecular weight of 777.72 g/mol, XLogP of 5.75, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-2-(dimethoxyphosphoryloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] benzoate is sourced from PubChem (CID 11621933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).