N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide

C57H94N4O14 — CID 146030377

IUPACN-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide
SMILESCCC1O[C@H](O[C@H]2C(CC)O[C@@H](O[C@@H]3C(CC)O[C@H](O[C@H]4C(CC)O[C@@H](C)C(NC(C)=O)[C@H]4C)C(NC(C)=O)C3C)C(NC(C)=O)[C@@H]2OCc2ccccc2)C(NC(C)=O)C(C)[C@@H]1O[C@@H]1OC(CC)[C@H](C)[C@H](C)C1C
InChIInChI=1S/C57H94N4O14/c1-17-40-29(7)28(6)30(8)54(68-40)72-50-32(10)47(60-37(15)64)56(70-42(50)19-3)75-52-44(21-5)71-57(48(61-38(16)65)53(52)66-27-39-25-23-22-24-26-39)74-51-33(11)46(59-36(14)63)55(69-43(51)20-4)73-49-31(9)45(58-35(13)62)34(12)67-41(49)18-2/h22-26,28-34,40-57H,17-21,27H2,1-16H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)/t28-,29+,30?,31+,32?,33?,34-,40?,41?,42?,43?,44?,45?,46?,47?,48?,49+,50-,51-,52-,53-,54-,55+,56+,57-/m0/s1
InChIKeyMLUOAZMYIBNUTP-BRDUQIEVSA-N
MW1059.39 g/mol
LogP6.68
Rot. Bonds20

About N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide

N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide (PubChem CID 146030377) has the molecular formula C57H94N4O14 and a molecular weight of 1059.39 g/mol. Its IUPAC name is N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide
PubChem CID146030377
Molecular FormulaC57H94N4O14
Molecular Weight1059.39 g/mol
Exact Mass1058.68
IUPAC NameN-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide
SMILESCCC1O[C@H](O[C@H]2C(CC)O[C@@H](O[C@@H]3C(CC)O[C@H](O[C@H]4C(CC)O[C@@H](C)C(NC(C)=O)[C@H]4C)C(NC(C)=O)C3C)C(NC(C)=O)[C@@H]2OCc2ccccc2)C(NC(C)=O)C(C)[C@@H]1O[C@@H]1OC(CC)[C@H](C)[C@H](C)C1C
InChIInChI=1S/C57H94N4O14/c1-17-40-29(7)28(6)30(8)54(68-40)72-50-32(10)47(60-37(15)64)56(70-42(50)19-3)75-52-44(21-5)71-57(48(61-38(16)65)53(52)66-27-39-25-23-22-24-26-39)74-51-33(11)46(59-36(14)63)55(69-43(51)20-4)73-49-31(9)45(58-35(13)62)34(12)67-41(49)18-2/h22-26,28-34,40-57H,17-21,27H2,1-16H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)/t28-,29+,30?,31+,32?,33?,34-,40?,41?,42?,43?,44?,45?,46?,47?,48?,49+,50-,51-,52-,53-,54-,55+,56+,57-/m0/s1
InChIKeyMLUOAZMYIBNUTP-BRDUQIEVSA-N
XLogP6.68
TPSA208.70 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.39
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2S,4R,5S)-2-[(3S,6S)-5-acetamido-6-[(3S,4S,6S)-5-acetamido-6-methyl-4-phenylmethoxy-2-[[(2R,5S,6S)-3,4,5,6-tetramethyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(2S,5R)-3-acetamido-6-ethyl-5-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-3-yl]acetamide
CID 146032752
N-[(2R,4R,5S)-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-[(2S,4S,5R)-2-[(3S,4R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-6-(methoxymethyl)-3,5-dimethyloxan-4-yl]oxy-4-methyloxan-3-yl]acetamide
CID 90352132
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
N-[(2S,5S,6S)-2-[(3R,4R,6R)-5-acetamido-2-ethyl-6-methyl-4-[(2R)-3-oxobutan-2-yl]oxyoxan-3-yl]oxy-6-ethyl-4,5-dimethyloxan-3-yl]acetamide
CID 71209686
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
N-[(2S,3R,4R,5R,6S)-5-hydroxy-6-methyl-2,4-bis(phenylmethoxy)oxan-3-yl]acetamide
CID 52912718
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(3S,4S,6R)-4-[(2S,4R,5S)-3-acetamido-5-[(2R,4S,5R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-2-ethyl-4-methyl-6-phenylmethoxyoxan-3-yl]oxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 90352140
[5-[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-ethyl-2-pent-4-enoxy-4-phenylmethoxyoxan-3-yl] acetate
CID 58627410
[(2R,3S,4R,5R,6R)-5-acetamido-3-acetyloxy-4,6-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 131698609

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide?
The IUPAC name of N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide (CID 146030377) is N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide is CCC1O[C@H](O[C@H]2C(CC)O[C@@H](O[C@@H]3C(CC)O[C@H](O[C@H]4C(CC)O[C@@H](C)C(NC(C)=O)[C@H]4C)C(NC(C)=O)C3C)C(NC(C)=O)[C@@H]2OCc2ccccc2)C(NC(C)=O)C(C)[C@@H]1O[C@@H]1OC(CC)[C@H](C)[C@H](C)C1C.
What is the InChIKey of N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide?
The InChIKey is MLUOAZMYIBNUTP-BRDUQIEVSA-N. The full InChI is InChI=1S/C57H94N4O14/c1-17-40-29(7)28(6)30(8)54(68-40)72-50-32(10)47(60-37(15)64)56(70-42(50)19-3)75-52-44(21-5)71-57(48(61-38(16)65)53(52)66-27-39-25-23-22-24-26-39)74-51-33(11)46(59-36(14)63)55(69-43(51)20-4)73-49-31(9)45(58-35(13)62)34(12)67-41(49)18-2/h22-26,28-34,40-57H,17-21,27H2,1-16H3,(H,58,62)(H,59,63)(H,60,64)(H,61,65)/t28-,29+,30?,31+,32?,33?,34-,40?,41?,42?,43?,44?,45?,46?,47?,48?,49+,50-,51-,52-,53-,54-,55+,56+,57-/m0/s1.
What are the key properties of N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide?
N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide has a molecular weight of 1059.39 g/mol, XLogP of 6.68, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5R)-5-[(2R,5S)-3-acetamido-5-[(2S,4S,5S)-3-acetamido-5-[(2R,5S)-3-acetamido-6-ethyl-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-2-yl]oxy-6-ethyl-4-phenylmethoxyoxan-2-yl]oxy-6-ethyl-4-methyloxan-2-yl]oxy-6-ethyl-2,4-dimethyloxan-3-yl]acetamide is sourced from PubChem (CID 146030377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).