methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C50H61FN2O23S2 — CID 10887681

IUPACmethyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2O[C@@](F)(C(=O)OC)[C@@H](Sc3ccccc3)[C@H](OC(C)=O)[C@H]2NC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C50H61FN2O23S2/c1-24(54)52-37-41(75-49(51,47(63)65-10)45(43(37)72-31(8)61)77-33-18-14-12-15-19-33)40(71-30(7)60)36(23-68-27(4)57)74-50(48(64)66-11)46(78-34-20-16-13-17-21-34)44(73-32(9)62)38(53-25(2)55)42(76-50)39(70-29(6)59)35(69-28(5)58)22-67-26(3)56/h12-21,35-46H,22-23H2,1-11H3,(H,52,54)(H,53,55)/t35-,36-,37+,38+,39-,40-,41-,42-,43-,44-,45+,46+,49-,50-/m1/s1
InChIKeyNREIZYVNKQMIEQ-ZHNAEWFVSA-N
MW1141.16 g/mol
LogP1.99
Rot. Bonds23

About methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 10887681) has the molecular formula C50H61FN2O23S2 and a molecular weight of 1141.16 g/mol. Its IUPAC name is methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID10887681
Molecular FormulaC50H61FN2O23S2
Molecular Weight1141.16 g/mol
Exact Mass1140.31
IUPAC Namemethyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@]1(O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2O[C@@](F)(C(=O)OC)[C@@H](Sc3ccccc3)[C@H](OC(C)=O)[C@H]2NC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1Sc1ccccc1
InChIInChI=1S/C50H61FN2O23S2/c1-24(54)52-37-41(75-49(51,47(63)65-10)45(43(37)72-31(8)61)77-33-18-14-12-15-19-33)40(71-30(7)60)36(23-68-27(4)57)74-50(48(64)66-11)46(78-34-20-16-13-17-21-34)44(73-32(9)62)38(53-25(2)55)42(76-50)39(70-29(6)59)35(69-28(5)58)22-67-26(3)56/h12-21,35-46H,22-23H2,1-11H3,(H,52,54)(H,53,55)/t35-,36-,37+,38+,39-,40-,41-,42-,43-,44-,45+,46+,49-,50-/m1/s1
InChIKeyNREIZYVNKQMIEQ-ZHNAEWFVSA-N
XLogP1.99
TPSA322.59 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.16
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[5-[3-[bis[3-[5-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44578013
(2R,4R,5S,6S)-5-acetamido-2-[5-[3-[bis[3-[5-[(2R,4R,5S,6S)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44430612
(2R,4R,5S,6S)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2R,4R,5S,6S)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentoxy]propylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]propoxy]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 44430615
(2S,4S,5R,6R)-5-acetamido-2-[5-[3-[bis[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propyl]-phenylsilyl]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 45268124
(2S,4S,5R,6R)-5-acetamido-2-[5-[3-[3-[bis[3-[3-[5-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylpentylsulfanyl]propoxy]propyl]-phenylsilyl]propoxy]propylsulfanyl]pentylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 45270681
sodium (2S,4S,5R,6R)-5-acetamido-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 56660019
methyl (2R,3S,4R,5S,6R)-5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate
CID 11827826
methyl 5-acetamido-2-[(1S,2R)-1-(3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl)-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 134997006
methyl 5-acetamido-4-acetyloxy-6-[(1R,2R)-1,3-diacetyloxy-2-hydroxypropyl]-2-fluoro-3-phenylsulfanyloxane-2-carboxylate
CID 135077664
Methyl phenyl 5-acetamido-4,7,8,9-tetra-O-acetyl-3,5-dideoxy-2-thio-D-galacto-non-2-ulopyranosidonate
CID 11734585
methyl (2R,4S,5R,6R)-4-acetyloxy-5-[(2-acetyloxyacetyl)amino]-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-[4-(difluoromethyl)phenyl]acetyl]amino]propyl]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 176128111
methyl (2R,4S,5R,6R)-4-acetyloxy-6-[(1R,2R)-1,2-diacetyloxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-5-[(2-fluoroacetyl)amino]-2-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 176128571

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 10887681) is methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@]1(O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2O[C@@](F)(C(=O)OC)[C@@H](Sc3ccccc3)[C@H](OC(C)=O)[C@H]2NC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@@H]1Sc1ccccc1.
What is the InChIKey of methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is NREIZYVNKQMIEQ-ZHNAEWFVSA-N. The full InChI is InChI=1S/C50H61FN2O23S2/c1-24(54)52-37-41(75-49(51,47(63)65-10)45(43(37)72-31(8)61)77-33-18-14-12-15-19-33)40(71-30(7)60)36(23-68-27(4)57)74-50(48(64)66-11)46(78-34-20-16-13-17-21-34)44(73-32(9)62)38(53-25(2)55)42(76-50)39(70-29(6)59)35(69-28(5)58)22-67-26(3)56/h12-21,35-46H,22-23H2,1-11H3,(H,52,54)(H,53,55)/t35-,36-,37+,38+,39-,40-,41-,42-,43-,44-,45+,46+,49-,50-/m1/s1.
What are the key properties of methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1141.16 g/mol, XLogP of 1.99, 23 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R,5S,6R)-5-acetamido-2-[(1S,2R)-1-[(2R,3S,4R,5S,6R)-3-acetamido-4-acetyloxy-6-fluoro-6-methoxycarbonyl-5-phenylsulfanyloxan-2-yl]-1,3-diacetyloxypropan-2-yl]oxy-4-acetyloxy-3-phenylsulfanyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10887681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).