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

C89H150N4O60 — CID 146015702

IUPACN-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](C)[C@H]4O)[C@H](O)[C@H](C)[C@H]3O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](C)[C@H]4O)[C@H](O)[C@H](C)[C@H]3O)[C@H]2NC(C)=O)[C@@H]1O
InChIInChI=1S/C89H150N4O60/c1-22-47(105)31(10-94)136-81(51(22)109)129-17-38-49(107)24(3)53(111)83(144-38)131-19-40-59(117)73(150-86-54(112)25(4)50(108)39(145-86)18-130-82-52(110)23(2)48(106)32(11-95)137-82)46(93-30(9)104)80(143-40)147-70-36(15-99)142-79(45(62(70)120)92-29(8)103)152-75-66(124)57(115)34(13-97)140-88(75)151-74-60(118)41(20-132-85-69(127)65(123)56(114)33(12-96)138-85)146-89(76(74)153-87-67(125)58(116)35(14-98)139-87)149-71-37(16-100)141-78(44(63(71)121)91-28(7)102)148-72-42(135-77(128)43(61(72)119)90-27(6)101)21-133-84-68(126)64(122)55(113)26(5)134-84/h22-26,31-89,94-100,105-128H,10-21H2,1-9H3,(H,90,101)(H,91,102)(H,92,103)(H,93,104)/t22-,23-,24-,25-,26-,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+,89-/m0/s1
InChIKeyOCLIEUSYACGGIE-MZKCIGDMSA-N
MW2236.15 g/mol
LogP-21.99
Rot. Bonds40

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

N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide (PubChem CID 146015702) has the molecular formula C89H150N4O60 and a molecular weight of 2236.15 g/mol. Its IUPAC name is N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
PubChem CID146015702
Molecular FormulaC89H150N4O60
Molecular Weight2236.15 g/mol
Exact Mass2234.88
IUPAC NameN-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](C)[C@H]4O)[C@H](O)[C@H](C)[C@H]3O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](C)[C@H]4O)[C@H](O)[C@H](C)[C@H]3O)[C@H]2NC(C)=O)[C@@H]1O
InChIInChI=1S/C89H150N4O60/c1-22-47(105)31(10-94)136-81(51(22)109)129-17-38-49(107)24(3)53(111)83(144-38)131-19-40-59(117)73(150-86-54(112)25(4)50(108)39(145-86)18-130-82-52(110)23(2)48(106)32(11-95)137-82)46(93-30(9)104)80(143-40)147-70-36(15-99)142-79(45(62(70)120)92-29(8)103)152-75-66(124)57(115)34(13-97)140-88(75)151-74-60(118)41(20-132-85-69(127)65(123)56(114)33(12-96)138-85)146-89(76(74)153-87-67(125)58(116)35(14-98)139-87)149-71-37(16-100)141-78(44(63(71)121)91-28(7)102)148-72-42(135-77(128)43(61(72)119)90-27(6)101)21-133-84-68(126)64(122)55(113)26(5)134-84/h22-26,31-89,94-100,105-128H,10-21H2,1-9H3,(H,90,101)(H,91,102)(H,92,103)(H,93,104)/t22-,23-,24-,25-,26-,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+,89-/m0/s1
InChIKeyOCLIEUSYACGGIE-MZKCIGDMSA-N
XLogP-21.99
TPSA974.28 Ų
H-Bond Donors35
H-Bond Acceptors60
Rotatable Bonds40
Heavy Atoms153
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002236.15
LogP ≤ 5-21.99
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1060

Analyze N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-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-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide?
The IUPAC name of N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide (CID 146015702) is N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide?
The canonical SMILES for N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]5CO[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@H]3O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](C)[C@H]4O)[C@H](O)[C@H](C)[C@H]3O)[C@H](O)[C@H](O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@H](O)[C@H](C)[C@H]4O)[C@H](O)[C@H](C)[C@H]3O)[C@H]2NC(C)=O)[C@@H]1O.
What is the InChIKey of N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide?
The InChIKey is OCLIEUSYACGGIE-MZKCIGDMSA-N. The full InChI is InChI=1S/C89H150N4O60/c1-22-47(105)31(10-94)136-81(51(22)109)129-17-38-49(107)24(3)53(111)83(144-38)131-19-40-59(117)73(150-86-54(112)25(4)50(108)39(145-86)18-130-82-52(110)23(2)48(106)32(11-95)137-82)46(93-30(9)104)80(143-40)147-70-36(15-99)142-79(45(62(70)120)92-29(8)103)152-75-66(124)57(115)34(13-97)140-88(75)151-74-60(118)41(20-132-85-69(127)65(123)56(114)33(12-96)138-85)146-89(76(74)153-87-67(125)58(116)35(14-98)139-87)149-71-37(16-100)141-78(44(63(71)121)91-28(7)102)148-72-42(135-77(128)43(61(72)119)90-27(6)101)21-133-84-68(126)64(122)55(113)26(5)134-84/h22-26,31-89,94-100,105-128H,10-21H2,1-9H3,(H,90,101)(H,91,102)(H,92,103)(H,93,104)/t22-,23-,24-,25-,26-,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+,89-/m0/s1.
What are the key properties of N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide?
N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide has a molecular weight of 2236.15 g/mol, XLogP of -21.99, 40 rotatable bonds, 35 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5R,6R)-3-acetamido-4-[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxy-6-[[(2R,3R,4S,5R,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxymethyl]-3,5-dihydroxy-4-methyloxan-2-yl]oxymethyl]-5-hydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide is sourced from PubChem (CID 146015702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).