methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

C82H98N6O31 — CID 134990437

IUPACmethyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)CC1C(OC)OC(COC(C)=O)C(OC2OC(C(=O)OC)C(OC3OC(COC(C)=O)C(OC4OC(C(=O)OC)C(OC5OC(COC(C)=O)C(OCc6ccccc6)C(OCc6ccccc6)C5N=[N+]=[N-])C(OCc5ccccc5)C4OCc4ccccc4)C(OC(C)=O)C3N=[N+]=[N-])C(OCc3ccccc3)C2OC(C)=O)C1C
InChIInChI=1S/C82H98N6O31/c1-45-56(36-60(94)97-7)78(100-10)111-57(42-101-46(2)89)63(45)114-82-75(110-50(6)93)69(107-40-54-32-22-14-23-33-54)71(73(119-82)77(96)99-9)117-80-62(86-88-84)67(109-49(5)92)65(59(113-80)44-103-48(4)91)115-81-74(108-41-55-34-24-15-25-35-55)68(106-39-53-30-20-13-21-31-53)70(72(118-81)76(95)98-8)116-79-61(85-87-83)66(105-38-52-28-18-12-19-29-52)64(58(112-79)43-102-47(3)90)104-37-51-26-16-11-17-27-51/h11-35,45,56-59,61-75,78-82H,36-44H2,1-10H3
InChIKeyHARQYNRRSONIKU-UHFFFAOYSA-N
MW1663.70 g/mol
LogP7.80
Rot. Bonds38

About methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate

methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (PubChem CID 134990437) has the molecular formula C82H98N6O31 and a molecular weight of 1663.70 g/mol. Its IUPAC name is methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
PubChem CID134990437
Molecular FormulaC82H98N6O31
Molecular Weight1663.70 g/mol
Exact Mass1662.63
IUPAC Namemethyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
SMILESCOC(=O)CC1C(OC)OC(COC(C)=O)C(OC2OC(C(=O)OC)C(OC3OC(COC(C)=O)C(OC4OC(C(=O)OC)C(OC5OC(COC(C)=O)C(OCc6ccccc6)C(OCc6ccccc6)C5N=[N+]=[N-])C(OCc5ccccc5)C4OCc4ccccc4)C(OC(C)=O)C3N=[N+]=[N-])C(OCc3ccccc3)C2OC(C)=O)C1C
InChIInChI=1S/C82H98N6O31/c1-45-56(36-60(94)97-7)78(100-10)111-57(42-101-46(2)89)63(45)114-82-75(110-50(6)93)69(107-40-54-32-22-14-23-33-54)71(73(119-82)77(96)99-9)117-80-62(86-88-84)67(109-49(5)92)65(59(113-80)44-103-48(4)91)115-81-74(108-41-55-34-24-15-25-35-55)68(106-39-53-30-20-13-21-31-53)70(72(118-81)76(95)98-8)116-79-61(85-87-83)66(105-38-52-28-18-12-19-29-52)64(58(112-79)43-102-47(3)90)104-37-51-26-16-11-17-27-51/h11-35,45,56-59,61-75,78-82H,36-44H2,1-10H3
InChIKeyHARQYNRRSONIKU-UHFFFAOYSA-N
XLogP7.80
TPSA446.37 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds38
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001663.70
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The IUPAC name of methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate (CID 134990437) is methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate.
What is the SMILES notation for methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The canonical SMILES for methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is COC(=O)CC1C(OC)OC(COC(C)=O)C(OC2OC(C(=O)OC)C(OC3OC(COC(C)=O)C(OC4OC(C(=O)OC)C(OC5OC(COC(C)=O)C(OCc6ccccc6)C(OCc6ccccc6)C5N=[N+]=[N-])C(OCc5ccccc5)C4OCc4ccccc4)C(OC(C)=O)C3N=[N+]=[N-])C(OCc3ccccc3)C2OC(C)=O)C1C.
What is the InChIKey of methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
The InChIKey is HARQYNRRSONIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H98N6O31/c1-45-56(36-60(94)97-7)78(100-10)111-57(42-101-46(2)89)63(45)114-82-75(110-50(6)93)69(107-40-54-32-22-14-23-33-54)71(73(119-82)77(96)99-9)117-80-62(86-88-84)67(109-49(5)92)65(59(113-80)44-103-48(4)91)115-81-74(108-41-55-34-24-15-25-35-55)68(106-39-53-30-20-13-21-31-53)70(72(118-81)76(95)98-8)116-79-61(85-87-83)66(105-38-52-28-18-12-19-29-52)64(58(112-79)43-102-47(3)90)104-37-51-26-16-11-17-27-51/h11-35,45,56-59,61-75,78-82H,36-44H2,1-10H3.
What are the key properties of methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate?
methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate has a molecular weight of 1663.70 g/mol, XLogP of 7.80, 38 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-acetyloxy-6-[5-acetyloxy-6-[2-(acetyloxymethyl)-6-methoxy-5-(2-methoxy-2-oxoethyl)-4-methyloxan-3-yl]oxy-2-methoxycarbonyl-4-phenylmethoxyoxan-3-yl]oxy-2-(acetyloxymethyl)-5-azidooxan-3-yl]oxy-3-[6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate is sourced from PubChem (CID 134990437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).