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

C88H151N3O58 — CID 122629231

IUPACN-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILESCC(=O)NC1[C@H](O[C@@H]2C(CO[C@@H]3OC(C)[C@@H](O)C(O)[C@@H]3O)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]5CC(O)[C@@H](C)C(C(O)C(O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5CC(O)[C@@H](C)C(C(O)C(O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3C)C2O)[C@@H]1O
InChIInChI=1S/C88H151N3O58/c1-23(2)70-46(89-28(7)99)58(115)76(43(132-70)22-129-83-66(123)61(118)50(107)27(6)131-83)143-81-47(90-29(8)100)59(116)75(39(18-98)136-81)146-86-69(126)77(147-88-79(65(122)54(111)36(15-95)134-88)148-80-26(5)49(106)73(37(16-96)135-80)144-84-67(124)62(119)55(112)40(138-84)19-127-44-10-31(102)24(3)71(141-44)51(108)33(104)12-92)57(114)42(140-86)21-130-87-78(64(121)53(110)35(14-94)133-87)149-82-48(91-30(9)101)60(117)74(38(17-97)137-82)145-85-68(125)63(120)56(113)41(139-85)20-128-45-11-32(103)25(4)72(142-45)52(109)34(105)13-93/h23-27,31-88,92-98,102-126H,10-22H2,1-9H3,(H,89,99)(H,90,100)(H,91,101)/t24-,25-,26?,27?,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-,84+,85+,86+,87+,88-/m1/s1
InChIKeyWIHAUKAOMBHIMY-MZOYBTOUSA-N
MW2179.14 g/mol
LogP-20.66
Rot. Bonds41

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

N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide (PubChem CID 122629231) has the molecular formula C88H151N3O58 and a molecular weight of 2179.14 g/mol. Its IUPAC name is N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
PubChem CID122629231
Molecular FormulaC88H151N3O58
Molecular Weight2179.14 g/mol
Exact Mass2177.90
IUPAC NameN-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILESCC(=O)NC1[C@H](O[C@@H]2C(CO[C@@H]3OC(C)[C@@H](O)C(O)[C@@H]3O)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]5CC(O)[C@@H](C)C(C(O)C(O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5CC(O)[C@@H](C)C(C(O)C(O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3C)C2O)[C@@H]1O
InChIInChI=1S/C88H151N3O58/c1-23(2)70-46(89-28(7)99)58(115)76(43(132-70)22-129-83-66(123)61(118)50(107)27(6)131-83)143-81-47(90-29(8)100)59(116)75(39(18-98)136-81)146-86-69(126)77(147-88-79(65(122)54(111)36(15-95)134-88)148-80-26(5)49(106)73(37(16-96)135-80)144-84-67(124)62(119)55(112)40(138-84)19-127-44-10-31(102)24(3)71(141-44)51(108)33(104)12-92)57(114)42(140-86)21-130-87-78(64(121)53(110)35(14-94)133-87)149-82-48(91-30(9)101)60(117)74(38(17-97)137-82)145-85-68(125)63(120)56(113)41(139-85)20-128-45-11-32(103)25(4)72(142-45)52(109)34(105)13-93/h23-27,31-88,92-98,102-126H,10-22H2,1-9H3,(H,89,99)(H,90,100)(H,91,101)/t24-,25-,26?,27?,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-,84+,85+,86+,87+,88-/m1/s1
InChIKeyWIHAUKAOMBHIMY-MZOYBTOUSA-N
XLogP-20.66
TPSA946.95 Ų
H-Bond Donors35
H-Bond Acceptors58
Rotatable Bonds41
Heavy Atoms149
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002179.14
LogP ≤ 5-20.66
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1058

Analyze N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide 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)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide (CID 122629231) is N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide is CC(=O)NC1[C@H](O[C@@H]2C(CO[C@@H]3OC(C)[C@@H](O)C(O)[C@@H]3O)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]5CC(O)[C@@H](C)C(C(O)C(O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3NC(C)=O)[C@@H](O)[C@H](O[C@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO[C@@H]5CC(O)[C@@H](C)C(C(O)C(O)CO)O5)[C@H](O)[C@H](O)C4O)[C@H](O)C3C)C2O)[C@@H]1O.
What is the InChIKey of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide?
The InChIKey is WIHAUKAOMBHIMY-MZOYBTOUSA-N. The full InChI is InChI=1S/C88H151N3O58/c1-23(2)70-46(89-28(7)99)58(115)76(43(132-70)22-129-83-66(123)61(118)50(107)27(6)131-83)143-81-47(90-29(8)100)59(116)75(39(18-98)136-81)146-86-69(126)77(147-88-79(65(122)54(111)36(15-95)134-88)148-80-26(5)49(106)73(37(16-96)135-80)144-84-67(124)62(119)55(112)40(138-84)19-127-44-10-31(102)24(3)71(141-44)51(108)33(104)12-92)57(114)42(140-86)21-130-87-78(64(121)53(110)35(14-94)133-87)149-82-48(91-30(9)101)60(117)74(38(17-97)137-82)145-85-68(125)63(120)56(113)41(139-85)20-128-45-11-32(103)25(4)72(142-45)52(109)34(105)13-93/h23-27,31-88,92-98,102-126H,10-22H2,1-9H3,(H,89,99)(H,90,100)(H,91,101)/t24-,25-,26?,27?,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-,84+,85+,86+,87+,88-/m1/s1.
What are the key properties of N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide?
N-[(2S,4R,5S)-5-[(2S,4R,5S)-3-acetamido-5-[(2S,4S,5R)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide has a molecular weight of 2179.14 g/mol, XLogP of -20.66, 41 rotatable bonds, 35 hydrogen bond donors, and 58 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)-6-[[(2S,4S,5S)-3-[(2S,4R,5R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,4S,5S)-4,5-dihydroxy-3-[(2S,4R,5S)-4-hydroxy-6-(hydroxymethyl)-3-methyl-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-[[(2S,5R)-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-2-propan-2-yl-6-[[(2R,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide is sourced from PubChem (CID 122629231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).