N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide

C102H170N6O68 — CID 91851201

IUPACN-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](NC(C)=O)[C@H](O[C@@H]4[C@H](O[C@H]5[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)C6O)[C@@H](NC(C)=O)[C@H](O[C@@H]6[C@H](O[C@H]7[C@H](O[C@@H]8O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@@H](NC(C)=O)[C@H](O[C@H]8[C@@H](O)[C@@H](CO)OC(O[C@H]9[C@@H](O)[C@@H](CO)OC(O[C@H]%10[C@H](O)[C@@H](O)C(O)O[C@@H]%10CO)[C@@H]9NC(C)=O)[C@@H]8NC(C)=O)O[C@@H]7CO)O[C@@H](C)[C@@H](O)[C@H]6O)O[C@@H]5CO)O[C@@H](C)[C@@H](O)[C@H]4O)O[C@@H]3CO)O[C@@H](C)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C102H170N6O68/c1-22-49(122)59(132)69(142)95(148-22)164-75-39(18-112)160-92(46(106-33(12)119)81(75)170-96-70(143)60(133)50(123)23(2)149-96)174-85-64(137)54(127)28(7)154-101(85)166-77-41(20-114)162-94(48(108-35(14)121)83(77)172-98-72(145)62(135)52(125)25(4)151-98)176-87-66(139)56(129)29(8)155-102(87)167-78-42(21-115)161-93(47(107-34(13)120)84(78)173-99-73(146)63(136)53(126)26(5)152-99)175-86-65(138)55(128)27(6)153-100(86)165-76-40(19-113)159-91(45(105-32(11)118)82(76)171-97-71(144)61(134)51(124)24(3)150-97)169-80-44(104-31(10)117)90(158-37(16-110)58(80)131)168-79-43(103-30(9)116)89(157-36(15-109)57(79)130)163-74-38(17-111)156-88(147)68(141)67(74)140/h22-29,36-102,109-115,122-147H,15-21H2,1-14H3,(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,120)(H,108,121)/t22-,23-,24-,25-,26-,27-,28-,29-,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?,89?,90?,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-/m0/s1
InChIKeyPYOSPVKKZGKKKA-SOAAGRRUSA-N
MW2568.46 g/mol
LogP-24.60
Rot. Bonds41

About N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide

N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide (PubChem CID 91851201) has the molecular formula C102H170N6O68 and a molecular weight of 2568.46 g/mol. Its IUPAC name is N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
PubChem CID91851201
Molecular FormulaC102H170N6O68
Molecular Weight2568.46 g/mol
Exact Mass2567.00
IUPAC NameN-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](NC(C)=O)[C@H](O[C@@H]4[C@H](O[C@H]5[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)C6O)[C@@H](NC(C)=O)[C@H](O[C@@H]6[C@H](O[C@H]7[C@H](O[C@@H]8O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@@H](NC(C)=O)[C@H](O[C@H]8[C@@H](O)[C@@H](CO)OC(O[C@H]9[C@@H](O)[C@@H](CO)OC(O[C@H]%10[C@H](O)[C@@H](O)C(O)O[C@@H]%10CO)[C@@H]9NC(C)=O)[C@@H]8NC(C)=O)O[C@@H]7CO)O[C@@H](C)[C@@H](O)[C@H]6O)O[C@@H]5CO)O[C@@H](C)[C@@H](O)[C@H]4O)O[C@@H]3CO)O[C@@H](C)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C102H170N6O68/c1-22-49(122)59(132)69(142)95(148-22)164-75-39(18-112)160-92(46(106-33(12)119)81(75)170-96-70(143)60(133)50(123)23(2)149-96)174-85-64(137)54(127)28(7)154-101(85)166-77-41(20-114)162-94(48(108-35(14)121)83(77)172-98-72(145)62(135)52(125)25(4)151-98)176-87-66(139)56(129)29(8)155-102(87)167-78-42(21-115)161-93(47(107-34(13)120)84(78)173-99-73(146)63(136)53(126)26(5)152-99)175-86-65(138)55(128)27(6)153-100(86)165-76-40(19-113)159-91(45(105-32(11)118)82(76)171-97-71(144)61(134)51(124)24(3)150-97)169-80-44(104-31(10)117)90(158-37(16-110)58(80)131)168-79-43(103-30(9)116)89(157-36(15-109)57(79)130)163-74-38(17-111)156-88(147)68(141)67(74)140/h22-29,36-102,109-115,122-147H,15-21H2,1-14H3,(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,120)(H,108,121)/t22-,23-,24-,25-,26-,27-,28-,29-,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?,89?,90?,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-/m0/s1
InChIKeyPYOSPVKKZGKKKA-SOAAGRRUSA-N
XLogP-24.60
TPSA1109.86 Ų
H-Bond Donors39
H-Bond Acceptors68
Rotatable Bonds41
Heavy Atoms176
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002568.46
LogP ≤ 5-24.60
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1068

Analyze N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide (CID 91851201) is N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O[C@H]3[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](NC(C)=O)[C@H](O[C@@H]4[C@H](O[C@H]5[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)C6O)[C@@H](NC(C)=O)[C@H](O[C@@H]6[C@H](O[C@H]7[C@H](O[C@@H]8O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]8O)[C@@H](NC(C)=O)[C@H](O[C@H]8[C@@H](O)[C@@H](CO)OC(O[C@H]9[C@@H](O)[C@@H](CO)OC(O[C@H]%10[C@H](O)[C@@H](O)C(O)O[C@@H]%10CO)[C@@H]9NC(C)=O)[C@@H]8NC(C)=O)O[C@@H]7CO)O[C@@H](C)[C@@H](O)[C@H]6O)O[C@@H]5CO)O[C@@H](C)[C@@H](O)[C@H]4O)O[C@@H]3CO)O[C@@H](C)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide?
The InChIKey is PYOSPVKKZGKKKA-SOAAGRRUSA-N. The full InChI is InChI=1S/C102H170N6O68/c1-22-49(122)59(132)69(142)95(148-22)164-75-39(18-112)160-92(46(106-33(12)119)81(75)170-96-70(143)60(133)50(123)23(2)149-96)174-85-64(137)54(127)28(7)154-101(85)166-77-41(20-114)162-94(48(108-35(14)121)83(77)172-98-72(145)62(135)52(125)25(4)151-98)176-87-66(139)56(129)29(8)155-102(87)167-78-42(21-115)161-93(47(107-34(13)120)84(78)173-99-73(146)63(136)53(126)26(5)152-99)175-86-65(138)55(128)27(6)153-100(86)165-76-40(19-113)159-91(45(105-32(11)118)82(76)171-97-71(144)61(134)51(124)24(3)150-97)169-80-44(104-31(10)117)90(158-37(16-110)58(80)131)168-79-43(103-30(9)116)89(157-36(15-109)57(79)130)163-74-38(17-111)156-88(147)68(141)67(74)140/h22-29,36-102,109-115,122-147H,15-21H2,1-14H3,(H,103,116)(H,104,117)(H,105,118)(H,106,119)(H,107,120)(H,108,121)/t22-,23-,24-,25-,26-,27-,28-,29-,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?,89?,90?,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-/m0/s1.
What are the key properties of N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide?
N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide has a molecular weight of 2568.46 g/mol, XLogP of -24.60, 41 rotatable bonds, 39 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5R,6R)-4-[(3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4R,5S,6S)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-2-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 91851201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).