[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate

C72H78N4O18Si — CID 11434827

IUPAC[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate
SMILESCC(=O)CCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC(C)=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](OCCCCCN=[N+]=[N-])[C@@H]2N2C(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C72H78N4O18Si/c1-44-26-33-49(34-27-44)67(82)91-61-56(42-86-58(79)39-32-47(4)77)90-71(64(93-69(84)51-37-30-46(3)31-38-51)63(61)92-68(83)50-35-28-45(2)29-36-50)94-62-59(76-65(80)54-24-16-17-25-55(54)66(76)81)70(85-41-19-11-18-40-74-75-73)89-57(60(62)88-48(5)78)43-87-95(72(6,7)8,52-20-12-9-13-21-52)53-22-14-10-15-23-53/h9-10,12-17,20-31,33-38,56-57,59-64,70-71H,11,18-19,32,39-43H2,1-8H3/t56-,57-,59-,60+,61-,62-,63+,64-,70-,71+/m1/s1
InChIKeyUOBGKEKQTCWHND-CNCJTOMXSA-N
MW1315.51 g/mol
LogP10.01
Rot. Bonds27

About [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate

[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate (PubChem CID 11434827) has the molecular formula C72H78N4O18Si and a molecular weight of 1315.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate
PubChem CID11434827
Molecular FormulaC72H78N4O18Si
Molecular Weight1315.51 g/mol
Exact Mass1314.51
IUPAC Name[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate
SMILESCC(=O)CCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC(C)=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](OCCCCCN=[N+]=[N-])[C@@H]2N2C(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C72H78N4O18Si/c1-44-26-33-49(34-27-44)67(82)91-61-56(42-86-58(79)39-32-47(4)77)90-71(64(93-69(84)51-37-30-46(3)31-38-51)63(61)92-68(83)50-35-28-45(2)29-36-50)94-62-59(76-65(80)54-24-16-17-25-55(54)66(76)81)70(85-41-19-11-18-40-74-75-73)89-57(60(62)88-48(5)78)43-87-95(72(6,7)8,52-20-12-9-13-21-52)53-22-14-10-15-23-53/h9-10,12-17,20-31,33-38,56-57,59-64,70-71H,11,18-19,32,39-43H2,1-8H3/t56-,57-,59-,60+,61-,62-,63+,64-,70-,71+/m1/s1
InChIKeyUOBGKEKQTCWHND-CNCJTOMXSA-N
XLogP10.01
TPSA280.86 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.51
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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 [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate
CID 11829205
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-3-hydroxy-6-prop-2-enoxyoxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate
CID 11040439
[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 89084276
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate
CID 71814070
[(2R,3S,4R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyl-4-(4-methylbenzoyl)oxyoxan-3-yl] 4-methylbenzoate
CID 10795564
[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11828773
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5S,6S)-2-(acetyloxymethyl)-4-benzoyloxy-5-(1,3-dioxoisoindol-2-yl)-6-methoxyoxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 88950657
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate
CID 11829250
[4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172642861
[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-2-[[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)oxan-3-yl] acetate
CID 23251744
[(2R,3S,4S,5R,6R)-5-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-hydroxy-4-prop-2-enoxyoxan-3-yl] 4-methylbenzoate
CID 171122685
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-[8-(1,3-dioxoisoindol-2-yl)octoxy]oxan-2-yl]methyl acetate
CID 139611922

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate (CID 11434827) is [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate is CC(=O)CCC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@@H](OC(C)=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H](OCCCCCN=[N+]=[N-])[C@@H]2N2C(=O)c3ccccc3C2=O)[C@H](OC(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccc(C)cc2)[C@@H]1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate?
The InChIKey is UOBGKEKQTCWHND-CNCJTOMXSA-N. The full InChI is InChI=1S/C72H78N4O18Si/c1-44-26-33-49(34-27-44)67(82)91-61-56(42-86-58(79)39-32-47(4)77)90-71(64(93-69(84)51-37-30-46(3)31-38-51)63(61)92-68(83)50-35-28-45(2)29-36-50)94-62-59(76-65(80)54-24-16-17-25-55(54)66(76)81)70(85-41-19-11-18-40-74-75-73)89-57(60(62)88-48(5)78)43-87-95(72(6,7)8,52-20-12-9-13-21-52)53-22-14-10-15-23-53/h9-10,12-17,20-31,33-38,56-57,59-64,70-71H,11,18-19,32,39-43H2,1-8H3/t56-,57-,59-,60+,61-,62-,63+,64-,70-,71+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate?
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate has a molecular weight of 1315.51 g/mol, XLogP of 10.01, 27 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-acetyloxy-2-(5-azidopentoxy)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(1,3-dioxoisoindol-2-yl)oxan-4-yl]oxy-4,5-bis[(4-methylbenzoyl)oxy]-2-(4-oxopentanoyloxymethyl)oxan-3-yl] 4-methylbenzoate is sourced from PubChem (CID 11434827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).