methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate

C46H77N5O10 — CID 59435745

About methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate

methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate (PubChem CID 59435745) has the molecular formula C46H77N5O10 and a molecular weight of 860.15 g/mol. Its IUPAC name is methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate
• PubChem CID: 59435745
• Molecular Formula: C46H77N5O10
• Molecular Weight: 860.15 g/mol
• Exact Mass: 859.57
• IUPAC Name: methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)OC)nn4)cc3)[C@@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C46H77N5O10/c1-13-38-46(9,57)41(54)33(7)49(10)25-28(2)24-45(8,56)42(31(5)30(4)32(6)43(55)60-38)61-44-40(53)37(23-29(3)59-44)50(11)26-34-18-20-35(21-19-34)36-27-51(48-47-36)22-16-14-15-17-39(52)58-12/h18-21,27-33,37-38,40-42,44,53-54,56-57H,13-17,22-26H2,1-12H3/t28-,29-,30+,31+,32-,33-,37+,38-,40+,41-,42-,44+,45-,46-/m1/s1
• InChIKey: KMJJVOKAOMYWTL-IVPQVEIWSA-N
• XLogP: 4.81
• TPSA: 189.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.15
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate?

The IUPAC name of methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate (CID 59435745) is methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate.

What is the SMILES notation for methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate?

The canonical SMILES for methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate is CC[C@H]1OC(=O)[C@H](C)[C@@H](C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCC(=O)OC)nn4)cc3)[C@@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate?

The InChIKey is KMJJVOKAOMYWTL-IVPQVEIWSA-N. The full InChI is InChI=1S/C46H77N5O10/c1-13-38-46(9,57)41(54)33(7)49(10)25-28(2)24-45(8,56)42(31(5)30(4)32(6)43(55)60-38)61-44-40(53)37(23-29(3)59-44)50(11)26-34-18-20-35(21-19-34)36-27-51(48-47-36)22-16-14-15-17-39(52)58-12/h18-21,27-33,37-38,40-42,44,53-54,56-57H,13-17,22-26H2,1-12H3/t28-,29-,30+,31+,32-,33-,37+,38-,40+,41-,42-,44+,45-,46-/m1/s1.

What are the key properties of methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate?

methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate has a molecular weight of 860.15 g/mol, XLogP of 4.81, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[4-[[[(2S,3S,4S,6R)-2-[[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,13,14-octamethyl-15-oxo-1-oxa-6-azacyclopentadec-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-methylamino]methyl]phenyl]triazol-1-yl]hexanoate is sourced from PubChem (CID 59435745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).