N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide

C128H188N28O36 — CID 155564850

About N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide

N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide (PubChem CID 155564850) has the molecular formula C128H188N28O36 and a molecular weight of 2695.07 g/mol. Its IUPAC name is N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide
• PubChem CID: 155564850
• Molecular Formula: C128H188N28O36
• Molecular Weight: 2695.07 g/mol
• Exact Mass: 2693.37
• IUPAC Name: N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide
• SMILES: CC(C)(C)c1cc2c(OCCCn3cc(CN(O)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)nn4)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)nn1)C2
• InChI: InChI=1S/C128H188N28O36/c1-125(2,3)85-49-77-45-79-51-86(126(4,5)6)53-81(118(79)182-42-26-38-150-58-90(130-138-150)66-154(178)102(162)30-18-14-22-34-146-62-94(134-142-146)74-186-122-114(174)110(170)106(166)98(70-158)190-122)47-83-55-88(128(10,11)12)56-84(120(83)184-44-28-40-152-60-92(132-140-152)68-156(180)104(164)32-20-16-24-36-148-64-96(136-144-148)76-188-124-116(176)112(172)108(168)100(72-160)192-124)48-82-54-87(127(7,8)9)52-80(119(82)183-43-27-39-151-59-91(131-139-151)67-155(179)103(163)31-19-15-23-35-147-63-95(135-143-147)75-187-123-115(175)111(171)107(167)99(71-159)191-123)46-78(50-85)117(77)181-41-25-37-149-57-89(129-137-149)65-153(177)101(161)29-17-13-21-33-145-61-93(133-141-145)73-185-121-113(173)109(169)105(165)97(69-157)189-121/h49-64,97-100,105-116,121-124,157-160,165-180H,13-48,65-76H2,1-12H3/t97-,98-,99-,100-,105-,106-,107-,108-,109+,110+,111+,112+,113-,114-,115-,116-,121+,122+,123+,124+/m1/s1
• InChIKey: KWUKMWCAXFKKIK-KPWVQHBWSA-N
• XLogP: 3.34
• TPSA: 842.28 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 60
• Rotatable Bonds: 68
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2695.07
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	60

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide?

The IUPAC name of N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide (CID 155564850) is N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide.

What is the SMILES notation for N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide?

The canonical SMILES for N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide is CC(C)(C)c1cc2c(OCCCn3cc(CN(O)C(=O)CCCCCn4cc(CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)nn4)nn3)c(c1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)nn1)Cc1cc(C(C)(C)C)cc(c1OCCCn1cc(CN(O)C(=O)CCCCCn3cc(CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)nn1)C2.

What is the InChIKey of N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide?

The InChIKey is KWUKMWCAXFKKIK-KPWVQHBWSA-N. The full InChI is InChI=1S/C128H188N28O36/c1-125(2,3)85-49-77-45-79-51-86(126(4,5)6)53-81(118(79)182-42-26-38-150-58-90(130-138-150)66-154(178)102(162)30-18-14-22-34-146-62-94(134-142-146)74-186-122-114(174)110(170)106(166)98(70-158)190-122)47-83-55-88(128(10,11)12)56-84(120(83)184-44-28-40-152-60-92(132-140-152)68-156(180)104(164)32-20-16-24-36-148-64-96(136-144-148)76-188-124-116(176)112(172)108(168)100(72-160)192-124)48-82-54-87(127(7,8)9)52-80(119(82)183-43-27-39-151-59-91(131-139-151)67-155(179)103(163)31-19-15-23-35-147-63-95(135-143-147)75-187-123-115(175)111(171)107(167)99(71-159)191-123)46-78(50-85)117(77)181-41-25-37-149-57-89(129-137-149)65-153(177)101(161)29-17-13-21-33-145-61-93(133-141-145)73-185-121-113(173)109(169)105(165)97(69-157)189-121/h49-64,97-100,105-116,121-124,157-160,165-180H,13-48,65-76H2,1-12H3/t97-,98-,99-,100-,105-,106-,107-,108-,109+,110+,111+,112+,113-,114-,115-,116-,121+,122+,123+,124+/m1/s1.

What are the key properties of N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide?

N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide has a molecular weight of 2695.07 g/mol, XLogP of 3.34, 68 rotatable bonds, 20 hydrogen bond donors, and 60 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-N-[[1-[3-[[5,11,17,23-tetratert-butyl-26,27,28-tris[3-[4-[[hydroxy-[6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanoyl]amino]methyl]triazol-1-yl]propoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]propyl]triazol-4-yl]methyl]-6-[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]hexanamide is sourced from PubChem (CID 155564850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).