N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide)

C85H142N4O59 — CID 158131254

IUPACN-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide)
SMILESCC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](C(C)C)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)C4O)[C@H](O)C3NC(C)=O)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)C4O)[C@H](O)C3NC(C)=O)C2O)[C@@H]1O.O=C=O.O=C=O
InChIInChI=1S/C83H142N4O55.2CO2/c1-22(2)64-44(84-25(5)98)55(113)67(37(17-94)123-64)136-76-45(85-26(6)99)56(114)70(38(18-95)128-76)139-81-63(121)73(140-83-75(60(118)51(109)34(14-91)127-83)142-78-47(87-28(8)101)58(116)69(40(20-97)130-78)138-80-62(120)72(53(111)36(16-93)125-80)135-43-10-30(103)24(4)66(133-43)49(107)32(105)12-89)54(112)41(131-81)21-122-82-74(59(117)50(108)33(13-90)126-82)141-77-46(86-27(7)100)57(115)68(39(19-96)129-77)137-79-61(119)71(52(110)35(15-92)124-79)134-42-9-29(102)23(3)65(132-42)48(106)31(104)11-88;2*2-1-3/h22-24,29-83,88-97,102-121H,9-21H2,1-8H3,(H,84,98)(H,85,99)(H,86,100)(H,87,101);;/t23-,24-,29-,30-,31-,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42-,43-,44?,45?,46?,47?,48-,49-,50-,51-,52+,53+,54-,55-,56-,57-,58-,59+,60?,61?,62?,63?,64+,65?,66?,67-,68-,69-,70-,71+,72+,73+,74?,75?,76+,77+,78+,79+,80+,81+,82+,83-;;/m1../s1
InChIKeyFSULFISNKWALCK-JNDAQBOGSA-N
MW2164.04 g/mol
LogP-21.81
Rot. Bonds40

About N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide)

N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide) (PubChem CID 158131254) has the molecular formula C85H142N4O59 and a molecular weight of 2164.04 g/mol. Its IUPAC name is N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide).

Molecular Properties

Compound NameN-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide)
PubChem CID158131254
Molecular FormulaC85H142N4O59
Molecular Weight2164.04 g/mol
Exact Mass2162.82
IUPAC NameN-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide)
SMILESCC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](C(C)C)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)C4O)[C@H](O)C3NC(C)=O)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)C4O)[C@H](O)C3NC(C)=O)C2O)[C@@H]1O.O=C=O.O=C=O
InChIInChI=1S/C83H142N4O55.2CO2/c1-22(2)64-44(84-25(5)98)55(113)67(37(17-94)123-64)136-76-45(85-26(6)99)56(114)70(38(18-95)128-76)139-81-63(121)73(140-83-75(60(118)51(109)34(14-91)127-83)142-78-47(87-28(8)101)58(116)69(40(20-97)130-78)138-80-62(120)72(53(111)36(16-93)125-80)135-43-10-30(103)24(4)66(133-43)49(107)32(105)12-89)54(112)41(131-81)21-122-82-74(59(117)50(108)33(13-90)126-82)141-77-46(86-27(7)100)57(115)68(39(19-96)129-77)137-79-61(119)71(52(110)35(15-92)124-79)134-42-9-29(102)23(3)65(132-42)48(106)31(104)11-88;2*2-1-3/h22-24,29-83,88-97,102-121H,9-21H2,1-8H3,(H,84,98)(H,85,99)(H,86,100)(H,87,101);;/t23-,24-,29-,30-,31-,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42-,43-,44?,45?,46?,47?,48-,49-,50-,51-,52+,53+,54-,55-,56-,57-,58-,59+,60?,61?,62?,63?,64+,65?,66?,67-,68-,69-,70-,71+,72+,73+,74?,75?,76+,77+,78+,79+,80+,81+,82+,83-;;/m1../s1
InChIKeyFSULFISNKWALCK-JNDAQBOGSA-N
XLogP-21.81
TPSA985.41 Ų
H-Bond Donors34
H-Bond Acceptors59
Rotatable Bonds40
Heavy Atoms148
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002164.04
LogP ≤ 5-21.81
H-Bond Donors ≤ 534
H-Bond Acceptors ≤ 1059

Analyze N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide) with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide)?
The IUPAC name of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide) (CID 158131254) is N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide).
What is the SMILES notation for N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide)?
The canonical SMILES for N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide) is CC(=O)NC1[C@H](O[C@@H]2C(CO)O[C@@H](C(C)C)C(NC(C)=O)[C@H]2O)OC(CO)[C@@H](O[C@@H]2OC(CO[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)C4O)[C@H](O)C3NC(C)=O)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@H](O)[C@H](O[C@@H]5C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O5)C4O)[C@H](O)C3NC(C)=O)C2O)[C@@H]1O.O=C=O.O=C=O.
What is the InChIKey of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide)?
The InChIKey is FSULFISNKWALCK-JNDAQBOGSA-N. The full InChI is InChI=1S/C83H142N4O55.2CO2/c1-22(2)64-44(84-25(5)98)55(113)67(37(17-94)123-64)136-76-45(85-26(6)99)56(114)70(38(18-95)128-76)139-81-63(121)73(140-83-75(60(118)51(109)34(14-91)127-83)142-78-47(87-28(8)101)58(116)69(40(20-97)130-78)138-80-62(120)72(53(111)36(16-93)125-80)135-43-10-30(103)24(4)66(133-43)49(107)32(105)12-89)54(112)41(131-81)21-122-82-74(59(117)50(108)33(13-90)126-82)141-77-46(86-27(7)100)57(115)68(39(19-96)129-77)137-79-61(119)71(52(110)35(15-92)124-79)134-42-9-29(102)23(3)65(132-42)48(106)31(104)11-88;2*2-1-3/h22-24,29-83,88-97,102-121H,9-21H2,1-8H3,(H,84,98)(H,85,99)(H,86,100)(H,87,101);;/t23-,24-,29-,30-,31-,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42-,43-,44?,45?,46?,47?,48-,49-,50-,51-,52+,53+,54-,55-,56-,57-,58-,59+,60?,61?,62?,63?,64+,65?,66?,67-,68-,69-,70-,71+,72+,73+,74?,75?,76+,77+,78+,79+,80+,81+,82+,83-;;/m1../s1.
What are the key properties of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide)?
N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide) has a molecular weight of 2164.04 g/mol, XLogP of -21.81, 40 rotatable bonds, 34 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-4-[(2R,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,4S,5S)-3-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,4R,5R)-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-propan-2-yloxan-3-yl]acetamide;bis(carbon dioxide) is sourced from PubChem (CID 158131254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).