[6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium

C102H155N9O15P+ — CID 162030275

About [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium

[6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium (PubChem CID 162030275) has the molecular formula C102H155N9O15P+ and a molecular weight of 1778.38 g/mol. Its IUPAC name is [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium
• PubChem CID: 162030275
• Molecular Formula: C102H155N9O15P+
• Molecular Weight: 1778.38 g/mol
• Exact Mass: 1777.14
• IUPAC Name: [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium
• SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H](CC)C(=O)N(C)C(Cc2ccc(C(=O)NCCOCCNC(=O)CCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C(C)[C@@H](C(C)C)C(=O)N1C
• InChI: InChI=1S/C102H154N9O15P/c1-25-27-40-71(15)93(116)92-89(114)63-76(26-2)98(121)110(23)86(62-75-48-50-77(51-49-75)96(119)104-53-55-126-54-52-103-90(115)47-38-31-39-56-127(78-41-32-28-33-42-78,79-43-34-29-35-44-79)80-45-36-30-37-46-80)101(124)107(20)83(58-66(5)6)88(113)64-81(69(11)12)99(122)106(19)82(57-65(3)4)87(112)61-72(16)95(118)105-74(18)97(120)109(22)85(60-68(9)10)100(123)108(21)84(59-67(7)8)94(117)73(17)91(70(13)14)102(125)111(92)24/h25,27-30,32-37,41-46,48-51,65-74,76,81-86,91-93,116H,26,31,38-40,47,52-64H2,1-24H3,(H2-,103,104,105,115,118,119)/p+1/b27-25+/t71-,72-,73?,74-,76-,81+,82+,83+,84+,85+,86?,91-,92-,93-/m1/s1
• InChIKey: OQHIDDSNLFZMOD-UBWQYFCZSA-O
• XLogP: 12.56
• TPSA: 306.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1778.38
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium?

The IUPAC name of [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium (CID 162030275) is [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium.

What is the SMILES notation for [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium?

The canonical SMILES for [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium is C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)C[C@@H](CC)C(=O)N(C)C(Cc2ccc(C(=O)NCCOCCNC(=O)CCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)C(C)[C@@H](C(C)C)C(=O)N1C.

What is the InChIKey of [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium?

The InChIKey is OQHIDDSNLFZMOD-UBWQYFCZSA-O. The full InChI is InChI=1S/C102H154N9O15P/c1-25-27-40-71(15)93(116)92-89(114)63-76(26-2)98(121)110(23)86(62-75-48-50-77(51-49-75)96(119)104-53-55-126-54-52-103-90(115)47-38-31-39-56-127(78-41-32-28-33-42-78,79-43-34-29-35-44-79)80-45-36-30-37-46-80)101(124)107(20)83(58-66(5)6)88(113)64-81(69(11)12)99(122)106(19)82(57-65(3)4)87(112)61-72(16)95(118)105-74(18)97(120)109(22)85(60-68(9)10)100(123)108(21)84(59-67(7)8)94(117)73(17)91(70(13)14)102(125)111(92)24/h25,27-30,32-37,41-46,48-51,65-74,76,81-86,91-93,116H,26,31,38-40,47,52-64H2,1-24H3,(H2-,103,104,105,115,118,119)/p+1/b27-25+/t71-,72-,73?,74-,76-,81+,82+,83+,84+,85+,86?,91-,92-,93-/m1/s1.

What are the key properties of [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium?

[6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium has a molecular weight of 1778.38 g/mol, XLogP of 12.56, 33 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-[2-[[4-[[(2R,5S,8S,11R,14S,17R,23S,26S,29S,32R)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-2,4,7,10,13,19,22,28,32-nonamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,13,19,22,28-heptazacyclotritriacont-20-yl]methyl]benzoyl]amino]ethoxy]ethylamino]-6-oxohexyl]-triphenylphosphanium is sourced from PubChem (CID 162030275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).