[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate

C57H75N3O28 — CID 58693678

IUPAC[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC(NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@@H](O[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)C1NC(=O)OCc1ccccc1)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C57H75N3O28/c1-29(61)73-25-40(58-56(72)88-57(10,11)12)46(80-34(6)66)47(41(79-33(5)65)26-74-30(2)62)86-52-45(60-55(71)78-24-39-21-17-14-18-22-39)51(83-37(9)69)49(43(85-52)28-76-32(4)64)87-53-44(59-54(70)77-23-38-19-15-13-16-20-38)50(82-36(8)68)48(81-35(7)67)42(84-53)27-75-31(3)63/h13-22,40-53H,23-28H2,1-12H3,(H,58,72)(H,59,70)(H,60,71)/t40?,41?,42?,43?,44?,45?,46-,47+,48+,49+,50-,51-,52+,53+/m1/s1
InChIKeyKBGPHIGLPNBOMW-ZCFYESEUSA-N
MW1250.22 g/mol
LogP2.60
Rot. Bonds27

About [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate

[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 58693678) has the molecular formula C57H75N3O28 and a molecular weight of 1250.22 g/mol. Its IUPAC name is [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
PubChem CID58693678
Molecular FormulaC57H75N3O28
Molecular Weight1250.22 g/mol
Exact Mass1249.45
IUPAC Name[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
SMILESCC(=O)OCC(NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@@H](O[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)C1NC(=O)OCc1ccccc1)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C57H75N3O28/c1-29(61)73-25-40(58-56(72)88-57(10,11)12)46(80-34(6)66)47(41(79-33(5)65)26-74-30(2)62)86-52-45(60-55(71)78-24-39-21-17-14-18-22-39)51(83-37(9)69)49(43(85-52)28-76-32(4)64)87-53-44(59-54(70)77-23-38-19-15-13-16-20-38)50(82-36(8)68)48(81-35(7)67)42(84-53)27-75-31(3)63/h13-22,40-53H,23-28H2,1-12H3,(H,58,72)(H,59,70)(H,60,71)/t40?,41?,42?,43?,44?,45?,46-,47+,48+,49+,50-,51-,52+,53+/m1/s1
InChIKeyKBGPHIGLPNBOMW-ZCFYESEUSA-N
XLogP2.60
TPSA388.61 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001250.22
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
CID 58693654
[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(4-methoxyphenyl)methylamino]oxan-2-yl]oxy-5-[(4-methoxyphenyl)methylamino]-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
CID 58693647
[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(4-methoxyphenyl)methylideneamino]oxan-2-yl]oxy-5-[(4-methoxyphenyl)methylideneamino]-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
CID 58693645
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 125125539
[(2R,3S,4S,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 46837292
[(2R,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 2747766
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-methoxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 13474538
[(2R,3S,4R,5R)-4,6-diacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102193652
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2S,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanoate
CID 11964093
[(2R,3S,4R,5R,6R)-6-[(1R,2R,3R,5R,6S)-2-[(4-methoxyphenyl)methoxy]-3,4,5,6-tetrakis(phenylmethoxy)cyclohexyl]oxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 177450937
[(3S,4R,6S)-3,4-diacetyloxy-6-[(1R,2S,4R)-3-acetyloxy-4-[[(2S)-2-acetyloxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexyl]oxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
CID 89191268
tert-butyl (2S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-[[4-(2-phenylacetyl)oxyphenyl]methoxycarbonylamino]propanoate
CID 10930701

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate (CID 58693678) is [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OCC(NC(=O)OC(C)(C)C)[C@@H](OC(C)=O)[C@@H](O[C@@H]1OC(COC(C)=O)[C@H](O[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C2NC(=O)OCc2ccccc2)[C@H](OC(C)=O)C1NC(=O)OCc1ccccc1)C(COC(C)=O)OC(C)=O.
What is the InChIKey of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate?
The InChIKey is KBGPHIGLPNBOMW-ZCFYESEUSA-N. The full InChI is InChI=1S/C57H75N3O28/c1-29(61)73-25-40(58-56(72)88-57(10,11)12)46(80-34(6)66)47(41(79-33(5)65)26-74-30(2)62)86-52-45(60-55(71)78-24-39-21-17-14-18-22-39)51(83-37(9)69)49(43(85-52)28-76-32(4)64)87-53-44(59-54(70)77-23-38-19-15-13-16-20-38)50(82-36(8)68)48(81-35(7)67)42(84-53)27-75-31(3)63/h13-22,40-53H,23-28H2,1-12H3,(H,58,72)(H,59,70)(H,60,71)/t40?,41?,42?,43?,44?,45?,46-,47+,48+,49+,50-,51-,52+,53+/m1/s1.
What are the key properties of [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate?
[(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 1250.22 g/mol, XLogP of 2.60, 27 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6S)-4-acetyloxy-3-[(2S,4R,5R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-5-(phenylmethoxycarbonylamino)-6-[(3R,4R)-1,2,4,6-tetraacetyloxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 58693678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).