[(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate

C60H62N4O20 — CID 102111823

IUPAC[(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
SMILESCOc1ccc(O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C60H62N4O20/c1-33-49(74-29-37-17-9-6-10-18-37)54(75-30-38-19-11-7-12-20-38)48(68)60(77-33)83-50-45(32-76-57(71)39-21-13-8-14-22-39)81-58(80-41-27-25-40(72-5)26-28-41)46(62-63-61)52(50)84-59-47(64-55(69)42-23-15-16-24-43(42)56(64)70)53(79-36(4)67)51(78-35(3)66)44(82-59)31-73-34(2)65/h6-28,33,44-54,58-60,68H,29-32H2,1-5H3/t33-,44+,45+,46+,47+,48+,49-,50+,51-,52+,53+,54-,58-,59-,60-/m0/s1
InChIKeyRTDWUGBPQUXTGH-GTZZLBEKSA-N
MW1159.16 g/mol
LogP6.20
Rot. Bonds22

About [(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate

[(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate (PubChem CID 102111823) has the molecular formula C60H62N4O20 and a molecular weight of 1159.16 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
PubChem CID102111823
Molecular FormulaC60H62N4O20
Molecular Weight1159.16 g/mol
Exact Mass1158.40
IUPAC Name[(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
SMILESCOc1ccc(O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C60H62N4O20/c1-33-49(74-29-37-17-9-6-10-18-37)54(75-30-38-19-11-7-12-20-38)48(68)60(77-33)83-50-45(32-76-57(71)39-21-13-8-14-22-39)81-58(80-41-27-25-40(72-5)26-28-41)46(62-63-61)52(50)84-59-47(64-55(69)42-23-15-16-24-43(42)56(64)70)53(79-36(4)67)51(78-35(3)66)44(82-59)31-73-34(2)65/h6-28,33,44-54,58-60,68H,29-32H2,1-5H3/t33-,44+,45+,46+,47+,48+,49-,50+,51-,52+,53+,54-,58-,59-,60-/m0/s1
InChIKeyRTDWUGBPQUXTGH-GTZZLBEKSA-N
XLogP6.20
TPSA294.64 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001159.16
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

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': 'phthalimide', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-4-acetyloxy-5-azido-6-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] 2-chloroacetate
CID 53342560
[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R,6R)-5-azido-3-hydroxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-2-(4-methoxyphenoxy)-6-methyl-5-phenylmethoxyoxan-3-yl] benzoate
CID 16658278
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906
[5-acetyloxy-6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-phenylmethoxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172642764
[(2S,3R,4S,5R,6R)-5-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-[(2-chloroacetyl)oxymethyl]-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 66557062
[3,4-diacetyloxy-6-[[3,4-diacetyloxy-6-[[5-acetyloxy-4-[3,5-bis[[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy]-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-[6-[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-2-[[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]-4-phenylmethoxyoxan-3-yl]oxy-5-methyl-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3-hydroxyoxan-2-yl]methoxy]-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-5-methyloxan-2-yl]methyl acetate
CID 172642789
[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-phenylmethoxyoxan-3-yl] acetate
CID 16751641
[(2S,3S,5R)-5-[(2S,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 121445337
[(2S,4R,5R)-5-[(2R,4S,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethyloxan-2-yl]oxy-6-ethyl-2-(4-methoxyphenoxy)-4-phenylmethoxyoxan-3-yl] benzoate
CID 159103938
[5-(1,3-dioxoisoindol-2-yl)-6-(4-methoxyphenoxy)-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 14524054
[(2S,3S,4R,5R,6R)-4-[[(4aR,6S,7R,8R,8aS)-8-acetyloxy-7-(1,3-dioxoisoindol-2-yl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxy-6-methoxy-2-methyloxan-3-yl] benzoate
CID 102301345
[(2R,3S,4R,5R,6S)-5-amino-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-4-(2,2-dimethylpropanoyloxy)-6-(4-methoxyphenoxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102381875

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate (CID 102111823) is [(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate is COc1ccc(O[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](O[C@@H]3O[C@@H](C)[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3O)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3N3C(=O)c4ccccc4C3=O)[C@H]2N=[N+]=[N-])cc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?
The InChIKey is RTDWUGBPQUXTGH-GTZZLBEKSA-N. The full InChI is InChI=1S/C60H62N4O20/c1-33-49(74-29-37-17-9-6-10-18-37)54(75-30-38-19-11-7-12-20-38)48(68)60(77-33)83-50-45(32-76-57(71)39-21-13-8-14-22-39)81-58(80-41-27-25-40(72-5)26-28-41)46(62-63-61)52(50)84-59-47(64-55(69)42-23-15-16-24-43(42)56(64)70)53(79-36(4)67)51(78-35(3)66)44(82-59)31-73-34(2)65/h6-28,33,44-54,58-60,68H,29-32H2,1-5H3/t33-,44+,45+,46+,47+,48+,49-,50+,51-,52+,53+,54-,58-,59-,60-/m0/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?
[(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate has a molecular weight of 1159.16 g/mol, XLogP of 6.20, 22 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-azido-4-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 102111823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).