methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate

C42H53N3O20 — CID 139255493

IUPACmethyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C42H53N3O20/c1-21(46)57-20-28-30(59-22(2)47)31(60-23(3)48)29(43-26-17-16-25(44(52)53)18-27(26)45(54)55)37(61-28)62-33-32(58-19-24-14-12-11-13-15-24)35(64-39(50)41(4,5)6)38(63-34(33)36(49)56-10)65-40(51)42(7,8)9/h11-18,28-35,37-38,43H,19-20H2,1-10H3/t28-,29-,30-,31-,32+,33+,34-,35-,37?,38+/m1/s1
InChIKeyNXTKJHHJMJVDFT-ABJMOAMKSA-N
MW919.89 g/mol
LogP3.85
Rot. Bonds16

About methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 139255493) has the molecular formula C42H53N3O20 and a molecular weight of 919.89 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate
PubChem CID139255493
Molecular FormulaC42H53N3O20
Molecular Weight919.89 g/mol
Exact Mass919.32
IUPAC Namemethyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C42H53N3O20/c1-21(46)57-20-28-30(59-22(2)47)31(60-23(3)48)29(43-26-17-16-25(44(52)53)18-27(26)45(54)55)37(61-28)62-33-32(58-19-24-14-12-11-13-15-24)35(64-39(50)41(4,5)6)38(63-34(33)36(49)56-10)65-40(51)42(7,8)9/h11-18,28-35,37-38,43H,19-20H2,1-10H3/t28-,29-,30-,31-,32+,33+,34-,35-,37?,38+/m1/s1
InChIKeyNXTKJHHJMJVDFT-ABJMOAMKSA-N
XLogP3.85
TPSA293.03 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.89
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5-(2,2-dimethylpropanoyloxy)-4-phenylmethoxy-6-propan-2-yloxyoxane-2-carboxylate
CID 102168926
[(2R,3S,4S,5R,6R)-3,5,6-triacetyloxy-4-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
CID 39355439
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-6-bromo-5-(2,4-dinitroanilino)oxan-2-yl]methyl acetate
CID 88773531
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,4-dinitroanilino)propoxy]oxan-2-yl]methyl acetate
CID 100970584
[(2S,3R,4S,5S,6R)-3,4,6-triacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-phenylmethoxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 118869888
(2S,3S,4S,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)oxane-2-carboxylic acid
CID 139611506
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,5S,6S)-2,3,5,6-tetraacetyloxy-4-phenylmethoxycyclohexyl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 102152290
[(2R,3S,4R,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylmethoxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 11274104
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
methyl (2S,3S,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-(acetyloxymethyl)-5-benzoyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxane-2-carboxylate
CID 102012618
[(2R,3R,4S,5R,6R)-5-acetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-3,4-bis(phenylmethoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101122821

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate (CID 139255493) is methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OC1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is NXTKJHHJMJVDFT-ABJMOAMKSA-N. The full InChI is InChI=1S/C42H53N3O20/c1-21(46)57-20-28-30(59-22(2)47)31(60-23(3)48)29(43-26-17-16-25(44(52)53)18-27(26)45(54)55)37(61-28)62-33-32(58-19-24-14-12-11-13-15-24)35(64-39(50)41(4,5)6)38(63-34(33)36(49)56-10)65-40(51)42(7,8)9/h11-18,28-35,37-38,43H,19-20H2,1-10H3/t28-,29-,30-,31-,32+,33+,34-,35-,37?,38+/m1/s1.
What are the key properties of methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 919.89 g/mol, XLogP of 3.85, 16 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R,6S)-3-[(3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(2,4-dinitroanilino)oxan-2-yl]oxy-5,6-bis(2,2-dimethylpropanoyloxy)-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 139255493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).