methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate

C57H61N3O16 — CID 118374884

IUPACmethyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
SMILESCCCCOCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OCCCC)C(O[C@@H]2OC(C(=O)OC)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C57H61N3O16/c1-4-6-34-67-36-43-44(71-51(61)38-20-12-8-13-21-38)45(49(68-35-7-5-2)56(70-43)69-42-30-28-37(29-31-42)32-33-59-60-58)75-57-50(74-54(64)41-26-18-11-19-27-41)47(73-53(63)40-24-16-10-17-25-40)46(48(76-57)55(65)66-3)72-52(62)39-22-14-9-15-23-39/h8-31,43-50,56-57H,4-7,32-36H2,1-3H3/t43?,44-,45?,46-,47?,48?,49?,50?,56+,57+/m0/s1
InChIKeyHVEMFBSBVBCIKR-NSLVAEFPSA-N
MW1044.12 g/mol
LogP8.83
Rot. Bonds25

About methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate

methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate (PubChem CID 118374884) has the molecular formula C57H61N3O16 and a molecular weight of 1044.12 g/mol. Its IUPAC name is methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
PubChem CID118374884
Molecular FormulaC57H61N3O16
Molecular Weight1044.12 g/mol
Exact Mass1043.41
IUPAC Namemethyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
SMILESCCCCOCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OCCCC)C(O[C@@H]2OC(C(=O)OC)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C57H61N3O16/c1-4-6-34-67-36-43-44(71-51(61)38-20-12-8-13-21-38)45(49(68-35-7-5-2)56(70-43)69-42-30-28-37(29-31-42)32-33-59-60-58)75-57-50(74-54(64)41-26-18-11-19-27-41)47(73-53(63)40-24-16-10-17-25-40)46(48(76-57)55(65)66-3)72-52(62)39-22-14-9-15-23-39/h8-31,43-50,56-57H,4-7,32-36H2,1-3H3/t43?,44-,45?,46-,47?,48?,49?,50?,56+,57+/m0/s1
InChIKeyHVEMFBSBVBCIKR-NSLVAEFPSA-N
XLogP8.83
TPSA235.64 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001044.12
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate with MolForge

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Related Compounds

(3R,6S)-6-[4-(2-azidoethyl)phenoxy]-5-butoxy-2-(butoxymethyl)oxane-3,4-diol
CID 118374881
methyl (3S,6R)-6-[(3S,6S)-5-azido-6-[(3R,6R)-6-[(3S,6S)-5-azido-2-(benzoyloxymethyl)-4-butoxy-6-methoxyoxan-3-yl]oxy-5-benzoyloxy-4-butoxy-2-methoxycarbonyloxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2R,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dibutoxyoxan-2-yl]oxy-4,5-dibutoxyoxane-2-carboxylate
CID 88864284
methyl (3S,4S,6R)-5-acetyloxy-6-[(2S,4S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-methyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-3-methyl-4-(sulfooxyamino)oxane-2-carboxylate
CID 126497823
methyl (3S,4R,6R)-6-[(3S,4S,6S)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-[(2R,4S,5S)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-4-phenylmethoxyoxane-2-carboxylate
CID 91283766
[2-[5-acetamido-4,6-dibutoxy-2-(butoxymethyl)oxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] benzoate
CID 71159459
methyl (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 122217992
methyl (2R,3S,6S)-3-[(2S,4R,5R)-3-azido-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-benzoyloxy-6-methoxy-4-phenylmethoxyoxane-2-carboxylate
CID 59621088
[(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 23248151
[(2R,3R,4S,5R,6S)-4,5-dibenzoyloxy-6-(4-methoxyphenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 101239848
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[(2S,3R,4R,5S,6S)-4-[(2R,3R,4S,5S,6R)-5-acetyloxy-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(4-methoxyphenoxy)-2-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 170858234
6-[6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxy-5-benzoyloxy-4-[3,4-dibenzoyloxy-5-[3-benzoyloxy-6-carboxy-4-[3,4-dibenzoyloxy-6-(benzoyloxymethyl)-5-(3,4-dibenzoyloxy-6-carboxy-5-hydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxyoxan-2-yl]oxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3-hydroxyoxane-2-carboxylic acid
CID 177467685

Frequently Asked Questions

What is the IUPAC name of methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate?
The IUPAC name of methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate (CID 118374884) is methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate.
What is the SMILES notation for methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate?
The canonical SMILES for methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate is CCCCOCC1O[C@@H](Oc2ccc(CCN=[N+]=[N-])cc2)C(OCCCC)C(O[C@@H]2OC(C(=O)OC)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate?
The InChIKey is HVEMFBSBVBCIKR-NSLVAEFPSA-N. The full InChI is InChI=1S/C57H61N3O16/c1-4-6-34-67-36-43-44(71-51(61)38-20-12-8-13-21-38)45(49(68-35-7-5-2)56(70-43)69-42-30-28-37(29-31-42)32-33-59-60-58)75-57-50(74-54(64)41-26-18-11-19-27-41)47(73-53(63)40-24-16-10-17-25-40)46(48(76-57)55(65)66-3)72-52(62)39-22-14-9-15-23-39/h8-31,43-50,56-57H,4-7,32-36H2,1-3H3/t43?,44-,45?,46-,47?,48?,49?,50?,56+,57+/m0/s1.
What are the key properties of methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate?
methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate has a molecular weight of 1044.12 g/mol, XLogP of 8.83, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,6R)-6-[(2S,5S)-2-[4-(2-azidoethyl)phenoxy]-5-benzoyloxy-3-butoxy-6-(butoxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate is sourced from PubChem (CID 118374884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).