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

C91H152N4O68 — CID 91857211

IUPACN-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](OC5O[C@H](CO)[C@@H](OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)C5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C91H152N4O68/c1-19-41(111)52(122)58(128)84(139-19)156-70-38(93-22(4)107)78(136)141-33(14-103)67(70)153-79-37(92-21(3)106)51(121)66(32(13-102)148-79)152-91-77(163-82-57(127)43(113)25(110)17-137-82)76(50(120)36(151-91)18-138-83-63(133)73(47(117)29(10-99)142-83)161-89-65(135)75(49(119)31(12-101)146-89)160-88-62(132)56(126)46(116)28(9-98)145-88)162-90-64(134)74(48(118)30(11-100)147-90)159-81-40(95-24(6)109)71(157-85-59(129)53(123)42(112)20(2)140-85)68(34(15-104)150-81)154-80-39(94-23(5)108)72(158-87-61(131)55(125)45(115)27(8-97)144-87)69(35(16-105)149-80)155-86-60(130)54(124)44(114)26(7-96)143-86/h19-20,25-91,96-105,110-136H,7-18H2,1-6H3,(H,92,106)(H,93,107)(H,94,108)(H,95,109)/t19-,20-,25+,26+,27+,28+,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-,84-,85-,86?,87?,88?,89+,90+,91-/m0/s1
InChIKeyHUUNYMXTCRIUQI-MBMZBVIASA-N
MW2390.18 g/mol
LogP-28.24
Rot. Bonds41

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

N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 91857211) has the molecular formula C91H152N4O68 and a molecular weight of 2390.18 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID91857211
Molecular FormulaC91H152N4O68
Molecular Weight2390.18 g/mol
Exact Mass2388.86
IUPAC NameN-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](OC5O[C@H](CO)[C@@H](OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)C5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
InChIInChI=1S/C91H152N4O68/c1-19-41(111)52(122)58(128)84(139-19)156-70-38(93-22(4)107)78(136)141-33(14-103)67(70)153-79-37(92-21(3)106)51(121)66(32(13-102)148-79)152-91-77(163-82-57(127)43(113)25(110)17-137-82)76(50(120)36(151-91)18-138-83-63(133)73(47(117)29(10-99)142-83)161-89-65(135)75(49(119)31(12-101)146-89)160-88-62(132)56(126)46(116)28(9-98)145-88)162-90-64(134)74(48(118)30(11-100)147-90)159-81-40(95-24(6)109)71(157-85-59(129)53(123)42(112)20(2)140-85)68(34(15-104)150-81)154-80-39(94-23(5)108)72(158-87-61(131)55(125)45(115)27(8-97)144-87)69(35(16-105)149-80)155-86-60(130)54(124)44(114)26(7-96)143-86/h19-20,25-91,96-105,110-136H,7-18H2,1-6H3,(H,92,106)(H,93,107)(H,94,108)(H,95,109)/t19-,20-,25+,26+,27+,28+,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-,84-,85-,86?,87?,88?,89+,90+,91-/m0/s1
InChIKeyHUUNYMXTCRIUQI-MBMZBVIASA-N
XLogP-28.24
TPSA1114.12 Ų
H-Bond Donors41
H-Bond Acceptors68
Rotatable Bonds41
Heavy Atoms163
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002390.18
LogP ≤ 5-28.24
H-Bond Donors ≤ 541
H-Bond Acceptors ≤ 1068

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 91857211) is N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H](NC(C)=O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)C(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](OC5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H]4O)[C@@H]3O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](OC4O[C@H](CO)[C@@H](OC5O[C@H](CO)[C@@H](OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](OC6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)C5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2OC2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is HUUNYMXTCRIUQI-MBMZBVIASA-N. The full InChI is InChI=1S/C91H152N4O68/c1-19-41(111)52(122)58(128)84(139-19)156-70-38(93-22(4)107)78(136)141-33(14-103)67(70)153-79-37(92-21(3)106)51(121)66(32(13-102)148-79)152-91-77(163-82-57(127)43(113)25(110)17-137-82)76(50(120)36(151-91)18-138-83-63(133)73(47(117)29(10-99)142-83)161-89-65(135)75(49(119)31(12-101)146-89)160-88-62(132)56(126)46(116)28(9-98)145-88)162-90-64(134)74(48(118)30(11-100)147-90)159-81-40(95-24(6)109)71(157-85-59(129)53(123)42(112)20(2)140-85)68(34(15-104)150-81)154-80-39(94-23(5)108)72(158-87-61(131)55(125)45(115)27(8-97)144-87)69(35(16-105)149-80)155-86-60(130)54(124)44(114)26(7-96)143-86/h19-20,25-91,96-105,110-136H,7-18H2,1-6H3,(H,92,106)(H,93,107)(H,94,108)(H,95,109)/t19-,20-,25+,26+,27+,28+,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-,84-,85-,86?,87?,88?,89+,90+,91-/m0/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 2390.18 g/mol, XLogP of -28.24, 41 rotatable bonds, 41 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-4-[(3R,4R,5S,6R)-3-acetamido-5-[(3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis[[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-[(2R,3S,4R,5R)-5-acetamido-6-hydroxy-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 91857211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).