methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate

C70H88N2O27Si — CID 11973030

IUPACmethyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate
SMILESC=CCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@@H]3OC(CO)[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/C70H88N2O27Si/c1-13-34-87-65-45(71-37(2)75)49(47(77)43(35-73)88-65)94-67-57(92-61(81)41-30-22-16-23-31-41)52(90-59(79)39-26-18-14-19-27-39)51(55(97-67)63(83)85-10)96-66-46(72-38(3)76)50(48(78)44(36-74)89-66)95-68-58(93-62(82)42-32-24-17-25-33-42)53(91-60(80)40-28-20-15-21-29-40)54(56(98-68)64(84)86-11)99-100(12,69(4,5)6)70(7,8)9/h13-33,43-58,65-68,73-74,77-78H,1,34-36H2,2-12H3,(H,71,75)(H,72,76)/t43?,44?,45?,46?,47-,48-,49+,50+,51-,52-,53-,54-,55?,56?,57?,58?,65+,66-,67+,68+/m0/s1
InChIKeyXOOOEQOEOIGXHF-VEHHXQSESA-N
MW1417.55 g/mol
LogP3.77
Rot. Bonds25

About methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate

methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate (PubChem CID 11973030) has the molecular formula C70H88N2O27Si and a molecular weight of 1417.55 g/mol. Its IUPAC name is methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate
PubChem CID11973030
Molecular FormulaC70H88N2O27Si
Molecular Weight1417.55 g/mol
Exact Mass1416.53
IUPAC Namemethyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate
SMILESC=CCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@@H]3OC(CO)[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/C70H88N2O27Si/c1-13-34-87-65-45(71-37(2)75)49(47(77)43(35-73)88-65)94-67-57(92-61(81)41-30-22-16-23-31-41)52(90-59(79)39-26-18-14-19-27-39)51(55(97-67)63(83)85-10)96-66-46(72-38(3)76)50(48(78)44(36-74)89-66)95-68-58(93-62(82)42-32-24-17-25-33-42)53(91-60(80)40-28-20-15-21-29-40)54(56(98-68)64(84)86-11)99-100(12,69(4,5)6)70(7,8)9/h13-33,43-58,65-68,73-74,77-78H,1,34-36H2,2-12H3,(H,71,75)(H,72,76)/t43?,44?,45?,46?,47-,48-,49+,50+,51-,52-,53-,54-,55?,56?,57?,58?,65+,66-,67+,68+/m0/s1
InChIKeyXOOOEQOEOIGXHF-VEHHXQSESA-N
XLogP3.77
TPSA379.99 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds25
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.55
LogP ≤ 53.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

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'}

Analyze methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate with MolForge

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Related Compounds

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5-acetamido-2-[(S)-[2-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-hydroxymethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 44384208
5-acetamido-2-[(R)-[2-benzoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]-hydroxymethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
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methyl (2S,4S,5S)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxybutyl]-2-[[(3S,4S,6S)-4,5-dibenzoyloxy-6-methyl-3-phenylmethoxyoxan-2-yl]methoxy]-3-fluorooxane-2-carboxylate
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[(3R,5R,6R)-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl benzoate
CID 173722006
[(3R,5R,6R)-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,3R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl benzoate
CID 173750135
[(3R,6R)-4-[(2S)-3-cyclohexyl-1-oxo-1-phenylmethoxypropan-2-yl]oxy-6-[(1R,2R)-3-ethenyl-5-methoxycarbonyl-2-[(3S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxycyclohexyl]oxy-3-hydroxy-5-[(2,2,2-trifluoroacetyl)amino]oxan-2-yl]methyl benzoate
CID 173876350
(3S,4R,6R)-3-[[(6S,8R,8aR)-7-acetamido-8-[(2R,4R,5S)-6-carboxylato-5-[ditert-butyl(methyl)silyl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-[[(6R,8R,8aR)-7-acetamido-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4,5-dihydroxyoxane-2-carboxylate
CID 6917094
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]acetyl]oxan-2-yl]methyl acetate
CID 11051075
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-hydroxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 11147623

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate?
The IUPAC name of methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate (CID 11973030) is methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate.
What is the SMILES notation for methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate?
The canonical SMILES for methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate is C=CCO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@@H]2OC(C(=O)OC)[C@@H](O[C@@H]3OC(CO)[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 methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate?
The InChIKey is XOOOEQOEOIGXHF-VEHHXQSESA-N. The full InChI is InChI=1S/C70H88N2O27Si/c1-13-34-87-65-45(71-37(2)75)49(47(77)43(35-73)88-65)94-67-57(92-61(81)41-30-22-16-23-31-41)52(90-59(79)39-26-18-14-19-27-39)51(55(97-67)63(83)85-10)96-66-46(72-38(3)76)50(48(78)44(36-74)89-66)95-68-58(93-62(82)42-32-24-17-25-33-42)53(91-60(80)40-28-20-15-21-29-40)54(56(98-68)64(84)86-11)99-100(12,69(4,5)6)70(7,8)9/h13-33,43-58,65-68,73-74,77-78H,1,34-36H2,2-12H3,(H,71,75)(H,72,76)/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 methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate?
methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate has a molecular weight of 1417.55 g/mol, XLogP of 3.77, 25 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S,6R)-3-[(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-(hydroxymethyl)oxan-2-yl]oxy-6-[(3R,4R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-prop-2-enoxyoxan-4-yl]oxy-4,5-dibenzoyloxyoxane-2-carboxylate is sourced from PubChem (CID 11973030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).