methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C51H62N6O11 — CID 89172691

IUPACmethyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCCC1O[C@@H](C)[C@@H](N=[N+]=[N-])C(C)[C@@H]1O[C@@H]1OC(C(=O)OC)[C@@H](O[C@H]2OC(CC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2N=[N+]=[N-])[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C51H62N6O11/c1-6-38-42(32(3)40(54-56-52)33(4)64-38)66-51-48(63-31-37-26-18-11-19-27-37)45(62-30-36-24-16-10-17-25-36)46(47(68-51)49(58)59-5)67-50-41(55-57-53)44(61-29-35-22-14-9-15-23-35)43(39(7-2)65-50)60-28-34-20-12-8-13-21-34/h8-27,32-33,38-48,50-51H,6-7,28-31H2,1-5H3/t32?,33-,38?,39?,40-,41?,42-,43-,44-,45+,46-,47?,48?,50+,51+/m0/s1
InChIKeyNIWKAPQDGMPQQH-UBMMKZCCSA-N
MW935.09 g/mol
LogP9.32
Rot. Bonds21

About methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 89172691) has the molecular formula C51H62N6O11 and a molecular weight of 935.09 g/mol. Its IUPAC name is methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID89172691
Molecular FormulaC51H62N6O11
Molecular Weight935.09 g/mol
Exact Mass934.45
IUPAC Namemethyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCCC1O[C@@H](C)[C@@H](N=[N+]=[N-])C(C)[C@@H]1O[C@@H]1OC(C(=O)OC)[C@@H](O[C@H]2OC(CC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2N=[N+]=[N-])[C@@H](OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C51H62N6O11/c1-6-38-42(32(3)40(54-56-52)33(4)64-38)66-51-48(63-31-37-26-18-11-19-27-37)45(62-30-36-24-16-10-17-25-36)46(47(68-51)49(58)59-5)67-50-41(55-57-53)44(61-29-35-22-14-9-15-23-35)43(39(7-2)65-50)60-28-34-20-12-8-13-21-34/h8-27,32-33,38-48,50-51H,6-7,28-31H2,1-5H3/t32?,33-,38?,39?,40-,41?,42-,43-,44-,45+,46-,47?,48?,50+,51+/m0/s1
InChIKeyNIWKAPQDGMPQQH-UBMMKZCCSA-N
XLogP9.32
TPSA206.89 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.09
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S,4S,6R)-3-[(2R,4R,5R)-3-azido-6-ethyl-5-hydroxy-4-phenylmethoxyoxan-2-yl]oxy-4,5-dibenzoyloxy-6-phenylmethoxyoxane-2-carboxylate
CID 90949111
methyl (3R,4S,6R)-6-[(3R,4R,6S)-5-azido-6-[(3R,4R,6R)-6-[(3R,4R,6R)-5-azido-2-(benzoyloxymethyl)-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-4-benzoyloxy-2-(hydroxymethyl)oxan-3-yl]oxy-3-[(2S,4R,5R)-3-azido-6-(benzoyloxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 146029891
methyl (2S,3S,4R,5S,6R)-3-acetyloxy-4,5-diazido-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxane-2-carboxylate
CID 54576605
methyl (3S,4R,6S)-5-acetyloxy-3-[(2R,4R,5S)-3-azido-5-methyl-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxane-2-carboxylate;methyl (3S,4R,6R)-5,6-diacetyloxy-3-[(2R,4S,5S)-3-azido-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxyoxane-2-carboxylate
CID 91305006
methyl (3S,4S,6R)-3-[(2S,4S,5S)-3-azido-6-(benzoyloxymethyl)-4,5-dimethyloxan-2-yl]oxy-6-[(3S,4R)-5-azido-2-[(4-methoxyphenyl)methoxymethyl]-4,6-dimethyloxan-3-yl]oxy-4-methyl-5-phenylmethoxyoxane-2-carboxylate
CID 160508592
methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 156597179
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
methyl (2R,3S,6R)-3-[(2R,3S,5S)-5-[(2R,4R,5S)-6-acetyl-3-acetyloxy-5-methyl-4-phenylmethoxyoxan-2-yl]oxy-3-azido-6-ethyl-4-methyloxan-2-yl]oxy-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-methyloxane-2-carboxylate
CID 158613526
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
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
[(4S,5S)-5-azido-6-[(2S,3R,6S)-6-[(4S,5S)-5-azido-2-ethyl-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-5-benzoyloxy-2-ethyl-4-phenylmethoxyoxan-3-yl]oxy-3-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 91571162
[(2R,4R,5S)-6-acetyl-2-[(3S,5S,6R)-6-[(3S,6R)-2-acetyl-5-acetyloxy-6-[(2S,3S,6S)-5-azido-6-[5-[benzyl(phenylmethoxycarbonyl)amino]pentoxy]-2-ethyl-4-methyloxan-3-yl]oxy-4-phenylmethoxyoxan-3-yl]oxy-5-azido-2-ethyl-4-methyloxan-3-yl]oxy-5-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 161498987

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 89172691) is methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is CCC1O[C@@H](C)[C@@H](N=[N+]=[N-])C(C)[C@@H]1O[C@@H]1OC(C(=O)OC)[C@@H](O[C@H]2OC(CC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2N=[N+]=[N-])[C@@H](OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is NIWKAPQDGMPQQH-UBMMKZCCSA-N. The full InChI is InChI=1S/C51H62N6O11/c1-6-38-42(32(3)40(54-56-52)33(4)64-38)66-51-48(63-31-37-26-18-11-19-27-37)45(62-30-36-24-16-10-17-25-36)46(47(68-51)49(58)59-5)67-50-41(55-57-53)44(61-29-35-22-14-9-15-23-35)43(39(7-2)65-50)60-28-34-20-12-8-13-21-34/h8-27,32-33,38-48,50-51H,6-7,28-31H2,1-5H3/t32?,33-,38?,39?,40-,41?,42-,43-,44-,45+,46-,47?,48?,50+,51+/m0/s1.
What are the key properties of methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 935.09 g/mol, XLogP of 9.32, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,6R)-3-[(2R,4S,5S)-3-azido-6-ethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(3S,5S,6S)-5-azido-2-ethyl-4,6-dimethyloxan-3-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 89172691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).