6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium

C66H103N3O13P+ — CID 174037398

About 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium

6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium (PubChem CID 174037398) has the molecular formula C66H103N3O13P+ and a molecular weight of 1177.53 g/mol. Its IUPAC name is 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium.

Molecular Properties

• Compound Name: 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium
• PubChem CID: 174037398
• Molecular Formula: C66H103N3O13P+
• Molecular Weight: 1177.53 g/mol
• Exact Mass: 1176.72
• IUPAC Name: 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium
• 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](C[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@]1(C)O
• InChI: InChI=1S/C66H102N3O13P/c1-16-56-66(11,75)61(82-63(73)67-36-28-17-18-29-37-83(50-30-22-19-23-31-50,51-32-24-20-25-33-51)52-34-26-21-27-35-52)47(6)69(14)42-43(2)40-64(9,74)53(39-55-59(79-49(8)70)54(68(12)13)38-44(3)77-55)45(4)58(46(5)62(72)80-56)81-57-41-65(10,76-15)60(71)48(7)78-57/h19-27,30-35,43-48,53-61,71,74-75H,16-18,28-29,36-42H2,1-15H3/p+1/t43-,44-,45-,46-,47-,48+,53-,54+,55+,56-,57+,58+,59-,60+,61-,64-,65-,66-/m1/s1
• InChIKey: FXQIIJWXUCKFRV-IXEUXWTDSA-O
• XLogP: 8.42
• TPSA: 195.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.53
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium?

The IUPAC name of 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium (CID 174037398) is 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium.

What is the SMILES notation for 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium?

The canonical SMILES for 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium 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](C[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](OC(=O)NCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@]1(C)O.

What is the InChIKey of 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium?

The InChIKey is FXQIIJWXUCKFRV-IXEUXWTDSA-O. The full InChI is InChI=1S/C66H102N3O13P/c1-16-56-66(11,75)61(82-63(73)67-36-28-17-18-29-37-83(50-30-22-19-23-31-50,51-32-24-20-25-33-51)52-34-26-21-27-35-52)47(6)69(14)42-43(2)40-64(9,74)53(39-55-59(79-49(8)70)54(68(12)13)38-44(3)77-55)45(4)58(46(5)62(72)80-56)81-57-41-65(10,76-15)60(71)48(7)78-57/h19-27,30-35,43-48,53-61,71,74-75H,16-18,28-29,36-42H2,1-15H3/p+1/t43-,44-,45-,46-,47-,48+,53-,54+,55+,56-,57+,58+,59-,60+,61-,64-,65-,66-/m1/s1.

What are the key properties of 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium?

6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium has a molecular weight of 1177.53 g/mol, XLogP of 8.42, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R,3R,4R,5R,8R,10R,11R,12R,13S,14R)-11-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]methyl]-2-ethyl-3,10-dihydroxy-13-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadec-4-yl]oxycarbonylamino]hexyl-triphenylphosphanium is sourced from PubChem (CID 174037398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).