(2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C109H180N12O47S4 — CID 153182682

IUPAC(2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)NC1C([C@H](O)[C@H](O)CO)O[C@@](SCC2O[C@@H](OCCCCC(=O)CCCCCn3cc(COCC(COCc4cn(CCCCCC(=O)CCCCO[C@@H]5OC(CS[C@]6(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)C5O)nn4)(COCc4cn(CCCCCC(=O)CCCCO[C@@H]5OC(CS[C@]6(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)C5O)nn4)CC(=O)CCCCCC(=O)CCCSC(C)(C)C)nn3)C(O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C109H180N12O47S4/c1-61(125)110-81-72(133)43-107(102(151)152,166-96(81)84(139)75(136)49-122)170-55-78-87(142)90(145)93(148)99(163-78)160-38-22-16-30-67(128)27-13-8-19-35-119-46-64(113-116-119)52-157-58-106(42-71(132)33-12-7-11-26-70(131)34-25-41-169-105(4,5)6,59-158-53-65-47-120(117-114-65)36-20-9-14-28-68(129)31-17-23-39-161-100-94(149)91(146)88(143)79(164-100)56-171-108(103(153)154)44-73(134)82(111-62(2)126)97(167-108)85(140)76(137)50-123)60-159-54-66-48-121(118-115-66)37-21-10-15-29-69(130)32-18-24-40-162-101-95(150)92(147)89(144)80(165-101)57-172-109(104(155)156)45-74(135)83(112-63(3)127)98(168-109)86(141)77(138)51-124/h46-48,72-101,122-124,133-150H,7-45,49-60H2,1-6H3,(H,110,125)(H,111,126)(H,112,127)(H,151,152)(H,153,154)(H,155,156)/t72-,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-,106?,107+,108+,109+/m1/s1
InChIKeyWGMAJLPAFAUTQZ-BIWTZCQXSA-N
MW2538.94 g/mol
LogP-3.79
Rot. Bonds84

About (2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 153182682) has the molecular formula C109H180N12O47S4 and a molecular weight of 2538.94 g/mol. Its IUPAC name is (2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID153182682
Molecular FormulaC109H180N12O47S4
Molecular Weight2538.94 g/mol
Exact Mass2537.09
IUPAC Name(2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)NC1C([C@H](O)[C@H](O)CO)O[C@@](SCC2O[C@@H](OCCCCC(=O)CCCCCn3cc(COCC(COCc4cn(CCCCCC(=O)CCCCO[C@@H]5OC(CS[C@]6(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)C5O)nn4)(COCc4cn(CCCCCC(=O)CCCCO[C@@H]5OC(CS[C@]6(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)C5O)nn4)CC(=O)CCCCCC(=O)CCCSC(C)(C)C)nn3)C(O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@H]1O
InChIInChI=1S/C109H180N12O47S4/c1-61(125)110-81-72(133)43-107(102(151)152,166-96(81)84(139)75(136)49-122)170-55-78-87(142)90(145)93(148)99(163-78)160-38-22-16-30-67(128)27-13-8-19-35-119-46-64(113-116-119)52-157-58-106(42-71(132)33-12-7-11-26-70(131)34-25-41-169-105(4,5)6,59-158-53-65-47-120(117-114-65)36-20-9-14-28-68(129)31-17-23-39-161-100-94(149)91(146)88(143)79(164-100)56-171-108(103(153)154)44-73(134)82(111-62(2)126)97(167-108)85(140)76(137)50-123)60-159-54-66-48-121(118-115-66)37-21-10-15-29-69(130)32-18-24-40-162-101-95(150)92(147)89(144)80(165-101)57-172-109(104(155)156)45-74(135)83(112-63(3)127)98(168-109)86(141)77(138)51-124/h46-48,72-101,122-124,133-150H,7-45,49-60H2,1-6H3,(H,110,125)(H,111,126)(H,112,127)(H,151,152)(H,153,154)(H,155,156)/t72-,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-,106?,107+,108+,109+/m1/s1
InChIKeyWGMAJLPAFAUTQZ-BIWTZCQXSA-N
XLogP-3.79
TPSA912.27 Ų
H-Bond Donors27
H-Bond Acceptors57
Rotatable Bonds84
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002538.94
LogP ≤ 5-3.79
H-Bond Donors ≤ 527
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

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

Analyze (2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid 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

(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 3009924
5-acetamido-4-hydroxy-2-[(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methylsulfanyl]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 14009932
(2S,4S,5R)-5-acetamido-2-[[(2S,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-6-[2-[2-[2-[2-[4-[[[3-[[1-[2-[2-[2-[2-[(2S,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6S)-6-[[(2S,4S,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]-5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]benzoyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 25121198
(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-4-hydroxy-2-[[(2S,3S,4S,5R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]oxane-2-carboxylic acid
CID 3009928
(2S,4S,5R,6R)-5-acetamido-2-[(1-benzyltriazol-4-yl)methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 24853818
2-[2-[2-[[1-[2-[2-[3-[[(5S)-5-[4-[3-[2-[2-[4-[2-[2-[2-carboxy-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]propanoylamino]butanoylamino]-6-oxo-6-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethylamino]hexyl]amino]-3-oxopropoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169223370
(2R,4R,5S,6S)-6-[(1S,2S)-1,2-dihydroxy-3-[[2-(4-phenylphenyl)acetyl]amino]propyl]-4-hydroxy-5-[(2-hydroxyacetyl)amino]-2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,3,4,5,6-pentafluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethylsulfanyl]oxane-2-carboxylic acid
CID 164575028
(2R,4S,5R,6R)-5-acetamido-2-[[(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-6-(6-azidohexoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 155553762
(2S,4S,5R,6R)-5-acetamido-2-(2-ethylbutylsulfanyl)-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10573570
(2R,4S,5R,6R)-2-[[(2R,3R,4R,5R,6S)-5-acetamido-6-[3-[3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,4S,5R,6R)-2-carboxy-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxypropyldisulfanyl]propoxy]-3,4-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-(propanoylamino)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102043831
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 102144866
1-O-(2-bromoethyl) 4-O-[3-[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2,2-bis[[1-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propyl] butanedioate
CID 62706242

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 153182682) is (2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)NC1C([C@H](O)[C@H](O)CO)O[C@@](SCC2O[C@@H](OCCCCC(=O)CCCCCn3cc(COCC(COCc4cn(CCCCCC(=O)CCCCO[C@@H]5OC(CS[C@]6(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)C5O)nn4)(COCc4cn(CCCCCC(=O)CCCCO[C@@H]5OC(CS[C@]6(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O6)[C@H](O)[C@H](O)C5O)nn4)CC(=O)CCCCCC(=O)CCCSC(C)(C)C)nn3)C(O)[C@@H](O)[C@H]2O)(C(=O)O)C[C@H]1O.
What is the InChIKey of (2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is WGMAJLPAFAUTQZ-BIWTZCQXSA-N. The full InChI is InChI=1S/C109H180N12O47S4/c1-61(125)110-81-72(133)43-107(102(151)152,166-96(81)84(139)75(136)49-122)170-55-78-87(142)90(145)93(148)99(163-78)160-38-22-16-30-67(128)27-13-8-19-35-119-46-64(113-116-119)52-157-58-106(42-71(132)33-12-7-11-26-70(131)34-25-41-169-105(4,5)6,59-158-53-65-47-120(117-114-65)36-20-9-14-28-68(129)31-17-23-39-161-100-94(149)91(146)88(143)79(164-100)56-171-108(103(153)154)44-73(134)82(111-62(2)126)97(167-108)85(140)76(137)50-123)60-159-54-66-48-121(118-115-66)37-21-10-15-29-69(130)32-18-24-40-162-101-95(150)92(147)89(144)80(165-101)57-172-109(104(155)156)45-74(135)83(112-63(3)127)98(168-109)86(141)77(138)51-124/h46-48,72-101,122-124,133-150H,7-45,49-60H2,1-6H3,(H,110,125)(H,111,126)(H,112,127)(H,151,152)(H,153,154)(H,155,156)/t72-,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-,106?,107+,108+,109+/m1/s1.
What are the key properties of (2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 2538.94 g/mol, XLogP of -3.79, 84 rotatable bonds, 27 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-5-acetamido-2-[[(3R,4S,6R)-6-[10-[4-[[2,2-bis[[1-[10-[(2R,4S,5R)-6-[[(2S,4R,5R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]sulfanylmethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxodecyl]triazol-4-yl]methoxymethyl]-13-tert-butylsulfanyl-4,10-dioxotridecoxy]methyl]triazol-1-yl]-5-oxodecoxy]-3,4,5-trihydroxyoxan-2-yl]methylsulfanyl]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 153182682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).