6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide

C51H81N5O15 — CID 89309038

About 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide

6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide (PubChem CID 89309038) has the molecular formula C51H81N5O15 and a molecular weight of 1004.23 g/mol. Its IUPAC name is 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide.

Molecular Properties

• Compound Name: 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide
• PubChem CID: 89309038
• Molecular Formula: C51H81N5O15
• Molecular Weight: 1004.23 g/mol
• Exact Mass: 1003.57
• IUPAC Name: 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C51H81N5O15/c1-12-38-51(9,63)44(60)29(3)41(58)35-23-50(8,66-27-35)46(30(4)43(31(5)47(62)69-38)70-40-24-49(7,65-11)45(61)32(6)68-40)71-48-42(59)37(22-28(2)67-48)55(10)25-33-17-19-34(20-18-33)36-26-56(54-52-36)21-15-13-14-16-39(57)53-64/h17-20,26,28-32,35,37-38,40,42-46,48,59-61,63-64H,12-16,21-25,27H2,1-11H3,(H,53,57)/t28-,29+,30+,31-,32+,35+,37+,38-,40+,42-,43+,44-,45+,46-,48+,49-,50-,51-/m1/s1
• InChIKey: SXHNSKHESSDTPO-VSHXORQDSA-N
• XLogP: 3.70
• TPSA: 262.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.23
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide?

The IUPAC name of 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide (CID 89309038) is 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide.

What is the SMILES notation for 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide?

The canonical SMILES for 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide is CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@@]2(C)C[C@@H](CO2)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide?

The InChIKey is SXHNSKHESSDTPO-VSHXORQDSA-N. The full InChI is InChI=1S/C51H81N5O15/c1-12-38-51(9,63)44(60)29(3)41(58)35-23-50(8,66-27-35)46(30(4)43(31(5)47(62)69-38)70-40-24-49(7,65-11)45(61)32(6)68-40)71-48-42(59)37(22-28(2)67-48)55(10)25-33-17-19-34(20-18-33)36-26-56(54-52-36)21-15-13-14-16-39(57)53-64/h17-20,26,28-32,35,37-38,40,42-46,48,59-61,63-64H,12-16,21-25,27H2,1-11H3,(H,53,57)/t28-,29+,30+,31-,32+,35+,37+,38-,40+,42-,43+,44-,45+,46-,48+,49-,50-,51-/m1/s1.

What are the key properties of 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide?

6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide has a molecular weight of 1004.23 g/mol, XLogP of 3.70, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[[[(2S,3R,4S,6R)-2-[[(1S,3R,4R,5S,6R,9R,10S,11S,12R,13R)-6-ethyl-4,5-dihydroxy-10-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,9,11,13-pentamethyl-2,8-dioxo-7,14-dioxabicyclo[11.2.1]hexadecan-12-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]-N-hydroxyhexanamide is sourced from PubChem (CID 89309038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).