3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide

C136H248N22O72 — CID 11355430

IUPAC3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide
SMILESCC(=O)NC(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(O)C(=O)NCCCN(CCCNC(=O)C(O)C(CO[C@H]1O[C@@H](CO)[C@H](O)C(O)[C@@H]1O)NC(C)=O)CCCN(CCCCN(CCCN(CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCN(CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCN(CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O
InChIInChI=1S/C136H248N22O72/c1-65(167)145-73(57-215-129-113(199)105(191)97(183)81(49-159)223-129)89(175)121(207)137-23-11-33-155(34-12-24-138-122(208)90(176)74(146-66(2)168)58-216-130-114(200)106(192)98(184)82(50-160)224-130)45-19-41-153(42-20-46-156(35-13-25-139-123(209)91(177)75(147-67(3)169)59-217-131-115(201)107(193)99(185)83(51-161)225-131)36-14-26-140-124(210)92(178)76(148-68(4)170)60-218-132-116(202)108(194)100(186)84(52-162)226-132)31-9-10-32-154(43-21-47-157(37-15-27-141-125(211)93(179)77(149-69(5)171)61-219-133-117(203)109(195)101(187)85(53-163)227-133)38-16-28-142-126(212)94(180)78(150-70(6)172)62-220-134-118(204)110(196)102(188)86(54-164)228-134)44-22-48-158(39-17-29-143-127(213)95(181)79(151-71(7)173)63-221-135-119(205)111(197)103(189)87(55-165)229-135)40-18-30-144-128(214)96(182)80(152-72(8)174)64-222-136-120(206)112(198)104(190)88(56-166)230-136/h73-120,129-136,159-166,175-206H,9-64H2,1-8H3,(H,137,207)(H,138,208)(H,139,209)(H,140,210)(H,141,211)(H,142,212)(H,143,213)(H,144,214)(H,145,167)(H,146,168)(H,147,169)(H,148,170)(H,149,171)(H,150,172)(H,151,173)(H,152,174)/t73?,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-,103+,104+,105+,106+,107+,108+,109+,110+,111-,112?,113-,114-,115-,116-,117-,118-,119+,120+,129-,130-,131-,132-,133-,134-,135+,136+/m1/s1
InChIKeyQAVIWPQPQHNTJU-GVBZKJPJSA-N
MW3343.56 g/mol
LogP-33.35
Rot. Bonds109

About 3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide

3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide (PubChem CID 11355430) has the molecular formula C136H248N22O72 and a molecular weight of 3343.56 g/mol. Its IUPAC name is 3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide.

Molecular Properties

Compound Name3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide
PubChem CID11355430
Molecular FormulaC136H248N22O72
Molecular Weight3343.56 g/mol
Exact Mass3341.64
IUPAC Name3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide
SMILESCC(=O)NC(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(O)C(=O)NCCCN(CCCNC(=O)C(O)C(CO[C@H]1O[C@@H](CO)[C@H](O)C(O)[C@@H]1O)NC(C)=O)CCCN(CCCCN(CCCN(CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCN(CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCN(CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O
InChIInChI=1S/C136H248N22O72/c1-65(167)145-73(57-215-129-113(199)105(191)97(183)81(49-159)223-129)89(175)121(207)137-23-11-33-155(34-12-24-138-122(208)90(176)74(146-66(2)168)58-216-130-114(200)106(192)98(184)82(50-160)224-130)45-19-41-153(42-20-46-156(35-13-25-139-123(209)91(177)75(147-67(3)169)59-217-131-115(201)107(193)99(185)83(51-161)225-131)36-14-26-140-124(210)92(178)76(148-68(4)170)60-218-132-116(202)108(194)100(186)84(52-162)226-132)31-9-10-32-154(43-21-47-157(37-15-27-141-125(211)93(179)77(149-69(5)171)61-219-133-117(203)109(195)101(187)85(53-163)227-133)38-16-28-142-126(212)94(180)78(150-70(6)172)62-220-134-118(204)110(196)102(188)86(54-164)228-134)44-22-48-158(39-17-29-143-127(213)95(181)79(151-71(7)173)63-221-135-119(205)111(197)103(189)87(55-165)229-135)40-18-30-144-128(214)96(182)80(152-72(8)174)64-222-136-120(206)112(198)104(190)88(56-166)230-136/h73-120,129-136,159-166,175-206H,9-64H2,1-8H3,(H,137,207)(H,138,208)(H,139,209)(H,140,210)(H,141,211)(H,142,212)(H,143,213)(H,144,214)(H,145,167)(H,146,168)(H,147,169)(H,148,170)(H,149,171)(H,150,172)(H,151,173)(H,152,174)/t73?,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-,103+,104+,105+,106+,107+,108+,109+,110+,111-,112?,113-,114-,115-,116-,117-,118-,119+,120+,129-,130-,131-,132-,133-,134-,135+,136+/m1/s1
InChIKeyQAVIWPQPQHNTJU-GVBZKJPJSA-N
XLogP-33.35
TPSA1441.92 Ų
H-Bond Donors56
H-Bond Acceptors78
Rotatable Bonds109
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003343.56
LogP ≤ 5-33.35
H-Bond Donors ≤ 556
H-Bond Acceptors ≤ 1078

Analyze 3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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CID 70987444
N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]acetamide;hydrate
CID 158625458
N-butyl-2,3,4-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 58731374
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CID 67476915
N-[(1R)-1,3-dihydroxy-1-[1-hydroxy-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxypropan-2-yl]acetamide
CID 71171250
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-N-tetradecyl-6-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
CID 174074470
11-(diheptylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]undecanamide
CID 52919385
11-(didodecylamino)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]undecanamide
CID 139250666
N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyundecan-2-yl]acetamide
CID 165225116
N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxytetracosan-2-yl]acetamide
CID 165239616
N-[1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhexacosan-2-yl]acetamide
CID 165180967
N-[(E,2S,3S)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyhex-4-en-2-yl]acetamide
CID 59684210

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide?
The IUPAC name of 3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide (CID 11355430) is 3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide.
What is the SMILES notation for 3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide?
The canonical SMILES for 3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide is CC(=O)NC(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(O)C(=O)NCCCN(CCCNC(=O)C(O)C(CO[C@H]1O[C@@H](CO)[C@H](O)C(O)[C@@H]1O)NC(C)=O)CCCN(CCCCN(CCCN(CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCN(CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCN(CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O)CCCNC(=O)C(O)C(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(C)=O.
What is the InChIKey of 3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide?
The InChIKey is QAVIWPQPQHNTJU-GVBZKJPJSA-N. The full InChI is InChI=1S/C136H248N22O72/c1-65(167)145-73(57-215-129-113(199)105(191)97(183)81(49-159)223-129)89(175)121(207)137-23-11-33-155(34-12-24-138-122(208)90(176)74(146-66(2)168)58-216-130-114(200)106(192)98(184)82(50-160)224-130)45-19-41-153(42-20-46-156(35-13-25-139-123(209)91(177)75(147-67(3)169)59-217-131-115(201)107(193)99(185)83(51-161)225-131)36-14-26-140-124(210)92(178)76(148-68(4)170)60-218-132-116(202)108(194)100(186)84(52-162)226-132)31-9-10-32-154(43-21-47-157(37-15-27-141-125(211)93(179)77(149-69(5)171)61-219-133-117(203)109(195)101(187)85(53-163)227-133)38-16-28-142-126(212)94(180)78(150-70(6)172)62-220-134-118(204)110(196)102(188)86(54-164)228-134)44-22-48-158(39-17-29-143-127(213)95(181)79(151-71(7)173)63-221-135-119(205)111(197)103(189)87(55-165)229-135)40-18-30-144-128(214)96(182)80(152-72(8)174)64-222-136-120(206)112(198)104(190)88(56-166)230-136/h73-120,129-136,159-166,175-206H,9-64H2,1-8H3,(H,137,207)(H,138,208)(H,139,209)(H,140,210)(H,141,211)(H,142,212)(H,143,213)(H,144,214)(H,145,167)(H,146,168)(H,147,169)(H,148,170)(H,149,171)(H,150,172)(H,151,173)(H,152,174)/t73?,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-,103+,104+,105+,106+,107+,108+,109+,110+,111-,112?,113-,114-,115-,116-,117-,118-,119+,120+,129-,130-,131-,132-,133-,134-,135+,136+/m1/s1.
What are the key properties of 3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide?
3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide has a molecular weight of 3343.56 g/mol, XLogP of -33.35, 109 rotatable bonds, 56 hydrogen bond donors, and 78 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[3-[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl-[3-[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[[3-acetamido-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]amino]propyl]amino]propyl]amino]butyl]amino]propyl]amino]propyl]-2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanamide is sourced from PubChem (CID 11355430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).