[(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

C57H79N3O26 — CID 58693647

IUPAC[(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
SMILESCOc1ccc(CNC2[C@H](O[C@H]3C(COC(C)=O)O[C@@H](O[C@@H](C(COC(C)=O)OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)NC(=O)OC(C)(C)C)C(NCc4ccc(OC)cc4)[C@H]3OC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C57H79N3O26/c1-29(61)73-25-42(60-56(70)86-57(10,11)12)48(78-34(6)66)49(43(77-33(5)65)26-74-30(2)62)84-54-47(59-24-39-17-21-41(72-14)22-18-39)53(81-37(9)69)51(45(83-54)28-76-32(4)64)85-55-46(58-23-38-15-19-40(71-13)20-16-38)52(80-36(8)68)50(79-35(7)67)44(82-55)27-75-31(3)63/h15-22,42-55,58-59H,23-28H2,1-14H3,(H,60,70)/t42?,43?,44?,45?,46?,47?,48-,49+,50+,51+,52-,53-,54+,55+/m1/s1
InChIKeyUHMSIRJNXICRGC-WYGMJCRDSA-N
MW1222.25 g/mol
LogP2.34
Rot. Bonds29

About [(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

[(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 (PubChem CID 58693647) has the molecular formula C57H79N3O26 and a molecular weight of 1222.25 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58693647
Molecular FormulaC57H79N3O26
Molecular Weight1222.25 g/mol
Exact Mass1221.50
IUPAC Name[(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
SMILESCOc1ccc(CNC2[C@H](O[C@H]3C(COC(C)=O)O[C@@H](O[C@@H](C(COC(C)=O)OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)NC(=O)OC(C)(C)C)C(NCc4ccc(OC)cc4)[C@H]3OC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1
InChIInChI=1S/C57H79N3O26/c1-29(61)73-25-42(60-56(70)86-57(10,11)12)48(78-34(6)66)49(43(77-33(5)65)26-74-30(2)62)84-54-47(59-24-39-17-21-41(72-14)22-18-39)53(81-37(9)69)51(45(83-54)28-76-32(4)64)85-55-46(58-23-38-15-19-40(71-13)20-16-38)52(80-36(8)68)50(79-35(7)67)44(82-55)27-75-31(3)63/h15-22,42-55,58-59H,23-28H2,1-14H3,(H,60,70)/t42?,43?,44?,45?,46?,47?,48-,49+,50+,51+,52-,53-,54+,55+/m1/s1
InChIKeyUHMSIRJNXICRGC-WYGMJCRDSA-N
XLogP2.34
TPSA354.47 Ų
H-Bond Donors3
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001222.25
LogP ≤ 52.34
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-[(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 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-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-3-yl]oxyoxan-2-yl]methyl acetate
CID 58693678
[(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
[(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
[3-oxo-1-phosphono-3-[[(3R,4S)-1,3,5,6-tetraacetyloxy-4-[(2S,4R,5S)-4-acetyloxy-6-(acetyloxymethyl)-3-amino-5-[(2S,4R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-aminooxan-2-yl]oxyoxan-2-yl]oxyhexan-2-yl]amino]propyl]phosphonic acid
CID 90906377
[(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
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[(2R,3R,4S,5R)-1,2,4,5-tetraacetyloxy-6-(ethylamino)-6-oxohexan-3-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102280628
[5-acetamido-4-acetyloxy-6-(4-methoxyphenoxy)-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 59863604
tert-butyl N-[3-[(4-methoxyphenyl)methylamino]cyclobutyl]carbamate
CID 103759298
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentaacetyloxyhexoxy]oxan-2-yl]methyl acetate
CID 54108974
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
CID 10787445
[(2S,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 41094363

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc(CNC2[C@H](O[C@H]3C(COC(C)=O)O[C@@H](O[C@@H](C(COC(C)=O)OC(C)=O)[C@H](OC(C)=O)C(COC(C)=O)NC(=O)OC(C)(C)C)C(NCc4ccc(OC)cc4)[C@H]3OC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)cc1.
What is the InChIKey of [(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?
The InChIKey is UHMSIRJNXICRGC-WYGMJCRDSA-N. The full InChI is InChI=1S/C57H79N3O26/c1-29(61)73-25-42(60-56(70)86-57(10,11)12)48(78-34(6)66)49(43(77-33(5)65)26-74-30(2)62)84-54-47(59-24-39-17-21-41(72-14)22-18-39)53(81-37(9)69)51(45(83-54)28-76-32(4)64)85-55-46(58-23-38-15-19-40(71-13)20-16-38)52(80-36(8)68)50(79-35(7)67)44(82-55)27-75-31(3)63/h15-22,42-55,58-59H,23-28H2,1-14H3,(H,60,70)/t42?,43?,44?,45?,46?,47?,48-,49+,50+,51+,52-,53-,54+,55+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1222.25 g/mol, XLogP of 2.34, 29 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-[(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 is sourced from PubChem (CID 58693647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).