(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C87H148N8O54 — CID 10486780

IUPAC(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[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](OCCCCCC(=O)NCCNC(=O)COCCOCCOCCOC(=O)NCCNC(=O)CCCCCO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O6)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C87H148N8O54/c1-36-57(113)63(119)65(121)79(136-36)144-73-55(94-40(5)104)77(140-48(33-100)69(73)142-81-67(123)75(61(117)46(31-98)138-81)148-86(83(125)126)27-42(106)53(92-38(3)102)71(146-86)59(115)44(108)29-96)133-19-11-7-9-13-50(110)88-15-16-90-52(112)35-132-24-23-130-21-22-131-25-26-135-85(129)91-18-17-89-51(111)14-10-8-12-20-134-78-56(95-41(6)105)74(145-80-66(122)64(120)58(114)37(2)137-80)70(49(34-101)141-78)143-82-68(124)76(62(118)47(32-99)139-82)149-87(84(127)128)28-43(107)54(93-39(4)103)72(147-87)60(116)45(109)30-97/h36-37,42-49,53-82,96-101,106-109,113-124H,7-35H2,1-6H3,(H,88,110)(H,89,111)(H,90,112)(H,91,129)(H,92,102)(H,93,103)(H,94,104)(H,95,105)(H,125,126)(H,127,128)/t36-,37-,42-,43-,44?,45?,46+,47+,48+,49+,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-,86-,87-/m0/s1
InChIKeyMLXXFANWUQJPTC-LQUQCHKKSA-N
MW2170.14 g/mol
LogP-17.15
Rot. Bonds59

About (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 10486780) has the molecular formula C87H148N8O54 and a molecular weight of 2170.14 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID10486780
Molecular FormulaC87H148N8O54
Molecular Weight2170.14 g/mol
Exact Mass2168.91
IUPAC Name(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[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](OCCCCCC(=O)NCCNC(=O)COCCOCCOCCOC(=O)NCCNC(=O)CCCCCO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O6)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)O[C@H]1C(O)C(O)CO
InChIInChI=1S/C87H148N8O54/c1-36-57(113)63(119)65(121)79(136-36)144-73-55(94-40(5)104)77(140-48(33-100)69(73)142-81-67(123)75(61(117)46(31-98)138-81)148-86(83(125)126)27-42(106)53(92-38(3)102)71(146-86)59(115)44(108)29-96)133-19-11-7-9-13-50(110)88-15-16-90-52(112)35-132-24-23-130-21-22-131-25-26-135-85(129)91-18-17-89-51(111)14-10-8-12-20-134-78-56(95-41(6)105)74(145-80-66(122)64(120)58(114)37(2)137-80)70(49(34-101)141-78)143-82-68(124)76(62(118)47(32-99)139-82)149-87(84(127)128)28-43(107)54(93-39(4)103)72(147-87)60(116)45(109)30-97/h36-37,42-49,53-82,96-101,106-109,113-124H,7-35H2,1-6H3,(H,88,110)(H,89,111)(H,90,112)(H,91,129)(H,92,102)(H,93,103)(H,94,104)(H,95,105)(H,125,126)(H,127,128)/t36-,37-,42-,43-,44?,45?,46+,47+,48+,49+,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-,86-,87-/m0/s1
InChIKeyMLXXFANWUQJPTC-LQUQCHKKSA-N
XLogP-17.15
TPSA937.06 Ų
H-Bond Donors32
H-Bond Acceptors52
Rotatable Bonds59
Heavy Atoms149
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002170.14
LogP ≤ 5-17.15
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 10486780) is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)C[C@](O[C@H]2[C@@H](O)[C@@H](CO)O[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](OCCCCCC(=O)NCCNC(=O)COCCOCCOCCOC(=O)NCCNC(=O)CCCCCO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C(C(O)C(O)CO)O6)[C@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)O[C@H]1C(O)C(O)CO.
What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is MLXXFANWUQJPTC-LQUQCHKKSA-N. The full InChI is InChI=1S/C87H148N8O54/c1-36-57(113)63(119)65(121)79(136-36)144-73-55(94-40(5)104)77(140-48(33-100)69(73)142-81-67(123)75(61(117)46(31-98)138-81)148-86(83(125)126)27-42(106)53(92-38(3)102)71(146-86)59(115)44(108)29-96)133-19-11-7-9-13-50(110)88-15-16-90-52(112)35-132-24-23-130-21-22-131-25-26-135-85(129)91-18-17-89-51(111)14-10-8-12-20-134-78-56(95-41(6)105)74(145-80-66(122)64(120)58(114)37(2)137-80)70(49(34-101)141-78)143-82-68(124)76(62(118)47(32-99)139-82)149-87(84(127)128)28-43(107)54(93-39(4)103)72(147-87)60(116)45(109)30-97/h36-37,42-49,53-82,96-101,106-109,113-124H,7-35H2,1-6H3,(H,88,110)(H,89,111)(H,90,112)(H,91,129)(H,92,102)(H,93,103)(H,94,104)(H,95,105)(H,125,126)(H,127,128)/t36-,37-,42-,43-,44?,45?,46+,47+,48+,49+,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-,86-,87-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 2170.14 g/mol, XLogP of -17.15, 59 rotatable bonds, 32 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[6-[2-[[2-[2-[2-[2-[2-[6-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxyhexanoylamino]ethylcarbamoyloxy]ethoxy]ethoxy]ethoxy]acetyl]amino]ethylamino]-6-oxohexoxy]-2-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 10486780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).