7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium

C56H89N3O7P+ — CID 166710834

About 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium

7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium (PubChem CID 166710834) has the molecular formula C56H89N3O7P+ and a molecular weight of 947.32 g/mol. Its IUPAC name is 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium.

Molecular Properties

• Compound Name: 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium
• PubChem CID: 166710834
• Molecular Formula: C56H89N3O7P+
• Molecular Weight: 947.32 g/mol
• Exact Mass: 946.64
• IUPAC Name: 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium
• SMILES: CC[C@H]1OC(=O)[C@H](C)CC[C@@H](O[C@H]2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(CCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2CN(C)C)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C56H89N3O7P/c1-12-50-56(7,63)53(60)44(5)59(39-41(2)38-55(6,62)51(33-32-42(3)54(61)66-50)65-52-37-46(58(10)11)36-43(4)64-52)34-24-14-13-15-25-35-67(47-27-18-16-19-28-47,48-29-20-17-21-30-48)49-31-23-22-26-45(49)40-57(8)9/h16-23,26-31,41-44,46,50-53,60,62-63H,12-15,24-25,32-40H2,1-11H3/q+1/t41-,42-,43-,44-,46+,50-,51-,52+,53-,55-,56-/m1/s1
• InChIKey: HLKFBLQTLZPZLP-LBLUAGKASA-N
• XLogP: 8.16
• TPSA: 115.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.32
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium?

The IUPAC name of 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium (CID 166710834) is 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium.

What is the SMILES notation for 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium?

The canonical SMILES for 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium is CC[C@H]1OC(=O)[C@H](C)CC[C@@H](O[C@H]2C[C@@H](N(C)C)C[C@@H](C)O2)[C@](C)(O)C[C@@H](C)CN(CCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2CN(C)C)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium?

The InChIKey is HLKFBLQTLZPZLP-LBLUAGKASA-N. The full InChI is InChI=1S/C56H89N3O7P/c1-12-50-56(7,63)53(60)44(5)59(39-41(2)38-55(6,62)51(33-32-42(3)54(61)66-50)65-52-37-46(58(10)11)36-43(4)64-52)34-24-14-13-15-25-35-67(47-27-18-16-19-28-47,48-29-20-17-21-30-48)49-31-23-22-26-45(49)40-57(8)9/h16-23,26-31,41-44,46,50-53,60,62-63H,12-15,24-25,32-40H2,1-11H3/q+1/t41-,42-,43-,44-,46+,50-,51-,52+,53-,55-,56-/m1/s1.

What are the key properties of 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium?

7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium has a molecular weight of 947.32 g/mol, XLogP of 8.16, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2R,3S,4R,5R,8R,10R,11R,14R)-11-[(2S,4S,6R)-4-(dimethylamino)-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,14-pentamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]heptyl-[2-[(dimethylamino)methyl]phenyl]-diphenylphosphanium is sourced from PubChem (CID 166710834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).