[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate

C35H52N3O18P — CID 174088396

IUPAC[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate
SMILESCO[C@H]1C(OP(=O)(O)OC)[C@@H](COC(=O)OCc2ccccc2)C[C@H]1NC(=O)NCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C35H52N3O18P/c1-20(39)37-28-32(54-23(4)42)31(53-22(3)41)27(19-50-21(2)40)55-33(28)49-15-11-10-14-36-34(43)38-26-16-25(29(30(26)47-5)56-57(45,46)48-6)18-52-35(44)51-17-24-12-8-7-9-13-24/h7-9,12-13,25-33H,10-11,14-19H2,1-6H3,(H,37,39)(H,45,46)(H2,36,38,43)/t25-,26-,27-,28-,29?,30-,31+,32-,33-/m1/s1
InChIKeyLRAOPJVTQNTUIC-VIXYOYIWSA-N
MW833.78 g/mol
LogP1.63
Rot. Bonds20

About [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate (PubChem CID 174088396) has the molecular formula C35H52N3O18P and a molecular weight of 833.78 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate
PubChem CID174088396
Molecular FormulaC35H52N3O18P
Molecular Weight833.78 g/mol
Exact Mass833.30
IUPAC Name[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate
SMILESCO[C@H]1C(OP(=O)(O)OC)[C@@H](COC(=O)OCc2ccccc2)C[C@H]1NC(=O)NCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O
InChIInChI=1S/C35H52N3O18P/c1-20(39)37-28-32(54-23(4)42)31(53-22(3)41)27(19-50-21(2)40)55-33(28)49-15-11-10-14-36-34(43)38-26-16-25(29(30(26)47-5)56-57(45,46)48-6)18-52-35(44)51-17-24-12-8-7-9-13-24/h7-9,12-13,25-33H,10-11,14-19H2,1-6H3,(H,37,39)(H,45,46)(H2,36,38,43)/t25-,26-,27-,28-,29?,30-,31+,32-,33-/m1/s1
InChIKeyLRAOPJVTQNTUIC-VIXYOYIWSA-N
XLogP1.63
TPSA268.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.78
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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'}

Analyze [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate with MolForge

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Related Compounds

CID 174092184
CID 174092184
[(1R,2S,4S)-4-acetamido-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl benzyl carbonate
CID 174088356
[(3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[3-(phenylmethoxycarbonylamino)propoxy]oxan-2-yl]methyl acetate
CID 167207931
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate
CID 168847370
CID 174092181
CID 174092181
benzyl 2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyacetate
CID 70377649
[(2S,3R,4S,5R,6R)-5-acetamido-4-acetyloxy-3-methyl-6-[6-(phenylmethoxycarbonylamino)hexoxy]oxan-2-yl]methyl acetate;[(2S,3R,4S,5R,6S)-5-acetamido-4,6-diacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158112559
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-hydroxy-2-methoxy-4-(methoxymethyl)cyclopentyl]carbamothioylamino]butoxy]oxan-2-yl]methyl acetate;yttrium
CID 168847517
benzyl 2-[2-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]acetate;methane
CID 157364947
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609
CID 174092185
CID 174092185
benzyl [(1R,2S,4S)-4-(hexadecanethioylamino)-2-[hydroxy(methoxy)phosphoryl]oxy-3-methoxycyclopentyl]methyl carbonate
CID 174088361

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate (CID 174088396) is [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate is CO[C@H]1C(OP(=O)(O)OC)[C@@H](COC(=O)OCc2ccccc2)C[C@H]1NC(=O)NCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate?
The InChIKey is LRAOPJVTQNTUIC-VIXYOYIWSA-N. The full InChI is InChI=1S/C35H52N3O18P/c1-20(39)37-28-32(54-23(4)42)31(53-22(3)41)27(19-50-21(2)40)55-33(28)49-15-11-10-14-36-34(43)38-26-16-25(29(30(26)47-5)56-57(45,46)48-6)18-52-35(44)51-17-24-12-8-7-9-13-24/h7-9,12-13,25-33H,10-11,14-19H2,1-6H3,(H,37,39)(H,45,46)(H2,36,38,43)/t25-,26-,27-,28-,29?,30-,31+,32-,33-/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate has a molecular weight of 833.78 g/mol, XLogP of 1.63, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[4-[[(1R,2R,4R)-3-[hydroxy(methoxy)phosphoryl]oxy-2-methoxy-4-(phenylmethoxycarbonyloxymethyl)cyclopentyl]carbamoylamino]butoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 174088396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).