[8-[(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]-8-oxooctyl]-triphenylphosphanium

C55H84N2O9P+ — CID 174037359

About [8-[(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]-8-oxooctyl]-triphenylphosphanium

[8-[(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]-8-oxooctyl]-triphenylphosphanium (PubChem CID 174037359) has the molecular formula C55H84N2O9P+ and a molecular weight of 948.26 g/mol. Its IUPAC name is [8-[(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]-8-oxooctyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [8-[(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]-8-oxooctyl]-triphenylphosphanium
• PubChem CID: 174037359
• Molecular Formula: C55H84N2O9P+
• Molecular Weight: 948.26 g/mol
• Exact Mass: 947.59
• IUPAC Name: [8-[(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]-8-oxooctyl]-triphenylphosphanium
• 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)CCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O
• InChI: InChI=1S/C55H84N2O9P/c1-11-47-55(8,63)50(60)42(6)57(37-38(2)36-54(7,62)51(39(3)34-40(4)52(61)65-47)66-53-49(59)46(56(9)10)35-41(5)64-53)48(58)32-24-13-12-14-25-33-67(43-26-18-15-19-27-43,44-28-20-16-21-29-44)45-30-22-17-23-31-45/h15-23,26-31,38-42,46-47,49-51,53,59-60,62-63H,11-14,24-25,32-37H2,1-10H3/q+1/t38-,39+,40-,41-,42-,46+,47-,49-,50-,51-,53+,54-,55-/m1/s1
• InChIKey: IOILQHDUWTVPER-BMMFJWFLSA-N
• XLogP: 7.24
• TPSA: 149.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	948.26
LogP ≤ 5	7.24
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 [8-[(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]-8-oxooctyl]-triphenylphosphanium?

The IUPAC name of [8-[(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]-8-oxooctyl]-triphenylphosphanium (CID 174037359) is [8-[(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]-8-oxooctyl]-triphenylphosphanium.

What is the SMILES notation for [8-[(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]-8-oxooctyl]-triphenylphosphanium?

The canonical SMILES for [8-[(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]-8-oxooctyl]-triphenylphosphanium 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)CCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](C)[C@@H](O)[C@]1(C)O.

What is the InChIKey of [8-[(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]-8-oxooctyl]-triphenylphosphanium?

The InChIKey is IOILQHDUWTVPER-BMMFJWFLSA-N. The full InChI is InChI=1S/C55H84N2O9P/c1-11-47-55(8,63)50(60)42(6)57(37-38(2)36-54(7,62)51(39(3)34-40(4)52(61)65-47)66-53-49(59)46(56(9)10)35-41(5)64-53)48(58)32-24-13-12-14-25-33-67(43-26-18-15-19-27-43,44-28-20-16-21-29-44)45-30-22-17-23-31-45/h15-23,26-31,38-42,46-47,49-51,53,59-60,62-63H,11-14,24-25,32-37H2,1-10H3/q+1/t38-,39+,40-,41-,42-,46+,47-,49-,50-,51-,53+,54-,55-/m1/s1.

What are the key properties of [8-[(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]-8-oxooctyl]-triphenylphosphanium?

[8-[(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]-8-oxooctyl]-triphenylphosphanium has a molecular weight of 948.26 g/mol, XLogP of 7.24, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[(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]-8-oxooctyl]-triphenylphosphanium is sourced from PubChem (CID 174037359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).