[(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate

C70H86N2O33S2Si-2 — CID 11973033

IUPAC[(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate
SMILESC=CCO[C@@H]1OC(COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@@H]3OC(COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]4OC(C(=O)OC)[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C3NC(C)=O)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1NC(C)=O
InChIInChI=1S/C70H88N2O33S2Si/c1-13-34-91-65-45(71-37(2)73)49(47(75)43(94-65)35-92-106(83,84)85)100-67-57(98-61(79)41-30-22-16-23-31-41)52(96-59(77)39-26-18-14-19-27-39)51(55(103-67)63(81)89-10)102-66-46(72-38(3)74)50(48(76)44(95-66)36-93-107(86,87)88)101-68-58(99-62(80)42-32-24-17-25-33-42)53(97-60(78)40-28-20-15-21-29-40)54(56(104-68)64(82)90-11)105-108(12,69(4,5)6)70(7,8)9/h13-33,43-58,65-68,75-76H,1,34-36H2,2-12H3,(H,71,73)(H,72,74)(H,83,84,85)(H,86,87,88)/p-2/t43?,44?,45?,46?,47-,48-,49+,50+,51-,52-,53-,54-,55?,56?,57?,58?,65+,66-,67+,68+/m0/s1
InChIKeyFJUGIRKXUUUUMJ-VEHHXQSESA-L
MW1575.66 g/mol
LogP2.74
Rot. Bonds29

About [(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate

[(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate (PubChem CID 11973033) has the molecular formula C70H86N2O33S2Si-2 and a molecular weight of 1575.66 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate.

Molecular Properties

Compound Name[(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate
PubChem CID11973033
Molecular FormulaC70H86N2O33S2Si-2
Molecular Weight1575.66 g/mol
Exact Mass1574.43
IUPAC Name[(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate
SMILESC=CCO[C@@H]1OC(COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@@H]3OC(COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]4OC(C(=O)OC)[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C3NC(C)=O)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1NC(C)=O
InChIInChI=1S/C70H88N2O33S2Si/c1-13-34-91-65-45(71-37(2)73)49(47(75)43(94-65)35-92-106(83,84)85)100-67-57(98-61(79)41-30-22-16-23-31-41)52(96-59(77)39-26-18-14-19-27-39)51(55(103-67)63(81)89-10)102-66-46(72-38(3)74)50(48(76)44(95-66)36-93-107(86,87)88)101-68-58(99-62(80)42-32-24-17-25-33-42)53(97-60(78)40-28-20-15-21-29-40)54(56(104-68)64(82)90-11)105-108(12,69(4,5)6)70(7,8)9/h13-33,43-58,65-68,75-76H,1,34-36H2,2-12H3,(H,71,73)(H,72,74)(H,83,84,85)(H,86,87,88)/p-2/t43?,44?,45?,46?,47-,48-,49+,50+,51-,52-,53-,54-,55?,56?,57?,58?,65+,66-,67+,68+/m0/s1
InChIKeyFJUGIRKXUUUUMJ-VEHHXQSESA-L
XLogP2.74
TPSA472.39 Ų
H-Bond Donors4
H-Bond Acceptors33
Rotatable Bonds29
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001575.66
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze [(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3S,4S,5R,6R)-6-[(3R,4R,5R,6R)-3-acetamido-5-hydroxy-2-phenylmethoxy-6-(sulfooxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxane-2-carboxylate
CID 100973873
[(2R,3S,4S,5R,6S)-5-benzoyloxy-6-[(2R,3S,4S,5R,6S)-3,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-(4-methoxyphenoxy)oxan-4-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-methoxycarbonyloxan-2-yl]oxyoxan-2-yl]methyl sulfate
CID 23248151
methyl (2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-3-acetyloxy-5-benzoyloxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methoxycarbonyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-prop-2-enoxyoxane-2-carboxylate
CID 101152541
methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[(2S,3R,4S,5S,6R)-3-benzoyloxy-2-[(2S,3R,4S,5S,6R)-3-benzoyloxy-5-hydroxy-2-(4-methoxyphenoxy)-6-(sulfooxymethyl)oxan-4-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxane-2-carboxylate
CID 23248157
sodium [(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate
CID 54762680
[(2R,3S,4R,5R)-5-acetamido-3,4-dihydroxy-6-prop-2-enoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 10949737
disodium;[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6S)-5-[(2S,3R,4R,5R,6R)-3-acetamido-6-(benzoyloxymethyl)-4-[(2R,3R,4S,5S,6S)-3,4-dibenzoyloxy-6-methoxycarbonyl-5-(4-oxopentanoyloxy)oxan-2-yl]oxy-5-sulfonatooxyoxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-2-(benzoyloxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]oxan-3-yl] sulfate
CID 54762367
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[(2R,3R,4S,5R,6S)-3,5-dibenzoyloxy-6-[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-(benzoyloxymethyl)-6-prop-2-enoxyoxan-3-yl]oxy-4-hydroxyoxan-2-yl]methyl benzoate
CID 102303682
[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate
CID 70877961
[(2S,3S,4R,5S)-3,4-dibenzoyloxy-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-prop-2-enoxyoxan-3-yl]oxyoxolan-2-yl]methyl benzoate
CID 11114940
[(2R,3S,4R,5R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-phenylmethoxyoxan-4-yl] benzoate
CID 101051897

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate?
The IUPAC name of [(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate (CID 11973033) is [(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate.
What is the SMILES notation for [(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate?
The canonical SMILES for [(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate is C=CCO[C@@H]1OC(COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@@H]3OC(COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]4OC(C(=O)OC)[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C3NC(C)=O)[C@H](OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C1NC(C)=O.
What is the InChIKey of [(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate?
The InChIKey is FJUGIRKXUUUUMJ-VEHHXQSESA-L. The full InChI is InChI=1S/C70H88N2O33S2Si/c1-13-34-91-65-45(71-37(2)73)49(47(75)43(94-65)35-92-106(83,84)85)100-67-57(98-61(79)41-30-22-16-23-31-41)52(96-59(77)39-26-18-14-19-27-39)51(55(103-67)63(81)89-10)102-66-46(72-38(3)74)50(48(76)44(95-66)36-93-107(86,87)88)101-68-58(99-62(80)42-32-24-17-25-33-42)53(97-60(78)40-28-20-15-21-29-40)54(56(104-68)64(82)90-11)105-108(12,69(4,5)6)70(7,8)9/h13-33,43-58,65-68,75-76H,1,34-36H2,2-12H3,(H,71,73)(H,72,74)(H,83,84,85)(H,86,87,88)/p-2/t43?,44?,45?,46?,47-,48-,49+,50+,51-,52-,53-,54-,55?,56?,57?,58?,65+,66-,67+,68+/m0/s1.
What are the key properties of [(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate?
[(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate has a molecular weight of 1575.66 g/mol, XLogP of 2.74, 29 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,6R)-5-acetamido-4-[(2R,4S,5S)-5-[(2S,4R,5R)-3-acetamido-4-[(2R,4R,5S)-3,4-dibenzoyloxy-5-[ditert-butyl(methyl)silyl]oxy-6-methoxycarbonyloxan-2-yl]oxy-5-hydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dibenzoyloxy-6-methoxycarbonyloxan-2-yl]oxy-3-hydroxy-6-prop-2-enoxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 11973033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).