6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate

C60H111N6O27P — CID 170109161

About 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate

6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate (PubChem CID 170109161) has the molecular formula C60H111N6O27P and a molecular weight of 1379.54 g/mol. Its IUPAC name is 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate
• PubChem CID: 170109161
• Molecular Formula: C60H111N6O27P
• Molecular Weight: 1379.54 g/mol
• Exact Mass: 1378.72
• IUPAC Name: 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OCCCCCCNC(=O)COCCOCCNC(=O)[C@H](CCC(=O)NCCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)[C@H](CCC(=O)NCC(C)CC(C)CCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)CCC(C)CCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C60H111N6O27P/c1-38(17-24-88-54-31-44(71)57(78)47(35-68)92-54)11-14-51(75)65-42(13-16-50(74)64-33-40(3)29-39(2)18-25-89-55-32-45(72)58(79)48(36-69)93-55)60(81)66-41(12-15-49(73)61-20-8-10-22-87-53-30-43(70)56(77)46(34-67)91-53)59(80)63-21-26-85-27-28-86-37-52(76)62-19-7-5-6-9-23-90-94(82,83)84-4/h38-48,53-58,67-72,77-79H,5-37H2,1-4H3,(H,61,73)(H,62,76)(H,63,80)(H,64,74)(H,65,75)(H,66,81)(H,82,83)/t38?,39?,40?,41-,42-,43+,44+,45+,46+,47+,48+,53+,54+,55+,56+,57+,58+/m0/s1
• InChIKey: SZEIWWZPLULIDO-UJFPVBKQSA-N
• XLogP: -2.49
• TPSA: 486.27 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 51
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1379.54
LogP ≤ 5	-2.49
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

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 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate?

The IUPAC name of 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate (CID 170109161) is 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate.

What is the SMILES notation for 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate?

The canonical SMILES for 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate is COP(=O)(O)OCCCCCCNC(=O)COCCOCCNC(=O)[C@H](CCC(=O)NCCCCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)[C@H](CCC(=O)NCC(C)CC(C)CCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1)NC(=O)CCC(C)CCO[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CO)O1.

What is the InChIKey of 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate?

The InChIKey is SZEIWWZPLULIDO-UJFPVBKQSA-N. The full InChI is InChI=1S/C60H111N6O27P/c1-38(17-24-88-54-31-44(71)57(78)47(35-68)92-54)11-14-51(75)65-42(13-16-50(74)64-33-40(3)29-39(2)18-25-89-55-32-45(72)58(79)48(36-69)93-55)60(81)66-41(12-15-49(73)61-20-8-10-22-87-53-30-43(70)56(77)46(34-67)91-53)59(80)63-21-26-85-27-28-86-37-52(76)62-19-7-5-6-9-23-90-94(82,83)84-4/h38-48,53-58,67-72,77-79H,5-37H2,1-4H3,(H,61,73)(H,62,76)(H,63,80)(H,64,74)(H,65,75)(H,66,81)(H,82,83)/t38?,39?,40?,41-,42-,43+,44+,45+,46+,47+,48+,53+,54+,55+,56+,57+,58+/m0/s1.

What are the key properties of 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate?

6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate has a molecular weight of 1379.54 g/mol, XLogP of -2.49, 51 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[2-[2-[[(2S)-5-[4-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylamino]-2-[[(2S)-5-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dimethylhexyl]amino]-2-[[6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylhexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexyl methyl hydrogen phosphate is sourced from PubChem (CID 170109161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).