[12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium

C49H88N2O9P+ — CID 166710770

About [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium

[12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium (PubChem CID 166710770) has the molecular formula C49H88N2O9P+ and a molecular weight of 880.22 g/mol. Its IUPAC name is [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium.

Molecular Properties

• Compound Name: [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium
• PubChem CID: 166710770
• Molecular Formula: C49H88N2O9P+
• Molecular Weight: 880.22 g/mol
• Exact Mass: 879.62
• IUPAC Name: [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium
• SMILES: CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)CCCCCCCCCCC[P+](C)(C)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C49H88N2O9P/c1-13-41-49(8,57)44(54)38(6)51(42(52)28-24-19-17-15-14-16-18-20-25-29-61(11,12)39-26-22-21-23-27-39)33-34(2)32-48(7,56)45(35(3)30-36(4)46(55)59-41)60-47-43(53)40(50(9)10)31-37(5)58-47/h21-23,26-27,34-38,40-41,43-45,47,53-54,56-57H,13-20,24-25,28-33H2,1-12H3/q+1/t34-,35+,36-,37-,38-,40+,41-,43-,44-,45-,47+,48-,49-/m1/s1
• InChIKey: PEPPYEBEBCVTOW-HOLDEAPHSA-N
• XLogP: 7.41
• TPSA: 149.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.22
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	4
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 [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium?

The IUPAC name of [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium (CID 166710770) is [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium.

What is the SMILES notation for [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium?

The canonical SMILES for [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium is CC[C@H]1OC(=O)[C@H](C)C[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C(=O)CCCCCCCCCCC[P+](C)(C)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium?

The InChIKey is PEPPYEBEBCVTOW-HOLDEAPHSA-N. The full InChI is InChI=1S/C49H88N2O9P/c1-13-41-49(8,57)44(54)38(6)51(42(52)28-24-19-17-15-14-16-18-20-25-29-61(11,12)39-26-22-21-23-27-39)33-34(2)32-48(7,56)45(35(3)30-36(4)46(55)59-41)60-47-43(53)40(50(9)10)31-37(5)58-47/h21-23,26-27,34-38,40-41,43-45,47,53-54,56-57H,13-20,24-25,28-33H2,1-12H3/q+1/t34-,35+,36-,37-,38-,40+,41-,43-,44-,45-,47+,48-,49-/m1/s1.

What are the key properties of [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium?

[12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium has a molecular weight of 880.22 g/mol, XLogP of 7.41, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [12-[(2R,3S,4R,5R,8R,10R,11R,12S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-15-oxo-1-oxa-6-azacyclopentadec-6-yl]-12-oxododecyl]-dimethyl-phenylphosphanium is sourced from PubChem (CID 166710770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).