methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate

C40H47NO15 — CID 11828815

IUPACmethyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(=O)OCc3ccccc3)[C@@H](OC)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C40H47NO15/c1-24(42)49-23-29-32(55-39-36(53-25(2)43)34(31(44)35(56-39)37(45)47-3)51-21-27-16-10-6-11-17-27)33(50-20-26-14-8-5-9-15-26)30(38(48-4)54-29)41-40(46)52-22-28-18-12-7-13-19-28/h5-19,29-36,38-39,44H,20-23H2,1-4H3,(H,41,46)/t29-,30-,31+,32-,33-,34+,35-,36-,38+,39-/m1/s1
InChIKeyBGUKEPYIGDENDQ-XTGDPAKNSA-N
MW781.81 g/mol
LogP2.96
Rot. Bonds16

About methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate

methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate (PubChem CID 11828815) has the molecular formula C40H47NO15 and a molecular weight of 781.81 g/mol. Its IUPAC name is methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
PubChem CID11828815
Molecular FormulaC40H47NO15
Molecular Weight781.81 g/mol
Exact Mass781.29
IUPAC Namemethyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate
SMILESCOC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(=O)OCc3ccccc3)[C@@H](OC)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C40H47NO15/c1-24(42)49-23-29-32(55-39-36(53-25(2)43)34(31(44)35(56-39)37(45)47-3)51-21-27-16-10-6-11-17-27)33(50-20-26-14-8-5-9-15-26)30(38(48-4)54-29)41-40(46)52-22-28-18-12-7-13-19-28/h5-19,29-36,38-39,44H,20-23H2,1-4H3,(H,41,46)/t29-,30-,31+,32-,33-,34+,35-,36-,38+,39-/m1/s1
InChIKeyBGUKEPYIGDENDQ-XTGDPAKNSA-N
XLogP2.96
TPSA192.84 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.81
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate (CID 11828815) is methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate is COC(=O)[C@@H]1O[C@@H](O[C@H]2[C@H](OCc3ccccc3)[C@@H](NC(=O)OCc3ccccc3)[C@@H](OC)O[C@@H]2COC(C)=O)[C@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
The InChIKey is BGUKEPYIGDENDQ-XTGDPAKNSA-N. The full InChI is InChI=1S/C40H47NO15/c1-24(42)49-23-29-32(55-39-36(53-25(2)43)34(31(44)35(56-39)37(45)47-3)51-21-27-16-10-6-11-17-27)33(50-20-26-14-8-5-9-15-26)30(38(48-4)54-29)41-40(46)52-22-28-18-12-7-13-19-28/h5-19,29-36,38-39,44H,20-23H2,1-4H3,(H,41,46)/t29-,30-,31+,32-,33-,34+,35-,36-,38+,39-/m1/s1.
What are the key properties of methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate?
methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate has a molecular weight of 781.81 g/mol, XLogP of 2.96, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4S,5R,6R)-5-acetyloxy-6-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-3-hydroxy-4-phenylmethoxyoxane-2-carboxylate is sourced from PubChem (CID 11828815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).