[(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate

C64H115N6O22P — CID 88732608

About [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate

[(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate (PubChem CID 88732608) has the molecular formula C64H115N6O22P and a molecular weight of 1351.62 g/mol. Its IUPAC name is [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 88732608
• Molecular Formula: C64H115N6O22P
• Molecular Weight: 1351.62 g/mol
• Exact Mass: 1350.78
• IUPAC Name: [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCNC(=O)CCC(=O)NCC(=O)OC(=O)CC[C@@H](NC(=O)[C@H](CO)NCC(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(N)=O
• InChI: InChI=1S/C64H115N6O22P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-56(77)90-49(45-86-55(76)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)46-88-93(84,85)87-40-39-66-53(74)36-37-54(75)68-42-58(79)92-57(78)38-35-50(62(65)81)70-63(82)51(43-71)67-41-47(3)89-61-59(69-48(4)73)64(83)91-52(44-72)60(61)80/h19-20,47,49-52,59-61,64,67,71-72,80,83H,5-18,21-46H2,1-4H3,(H2,65,81)(H,66,74)(H,68,75)(H,69,73)(H,70,82)(H,84,85)/b20-19-/t47?,49-,50-,51+,52-,59-,60-,61-,64+/m1/s1
• InChIKey: IWNAMPXVDGORMX-GRKMAOAKSA-N
• XLogP: 5.23
• TPSA: 422.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 58
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1351.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate (CID 88732608) is [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCNC(=O)CCC(=O)NCC(=O)OC(=O)CC[C@@H](NC(=O)[C@H](CO)NCC(C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(N)=O.

What is the InChIKey of [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is IWNAMPXVDGORMX-GRKMAOAKSA-N. The full InChI is InChI=1S/C64H115N6O22P/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-56(77)90-49(45-86-55(76)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)46-88-93(84,85)87-40-39-66-53(74)36-37-54(75)68-42-58(79)92-57(78)38-35-50(62(65)81)70-63(82)51(43-71)67-41-47(3)89-61-59(69-48(4)73)64(83)91-52(44-72)60(61)80/h19-20,47,49-52,59-61,64,67,71-72,80,83H,5-18,21-46H2,1-4H3,(H2,65,81)(H,66,74)(H,68,75)(H,69,73)(H,70,82)(H,84,85)/b20-19-/t47?,49-,50-,51+,52-,59-,60-,61-,64+/m1/s1.

What are the key properties of [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate?

[(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 1351.62 g/mol, XLogP of 5.23, 58 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-[[4-[[2-[(4R)-4-[[(2S)-2-[2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropylamino]-3-hydroxypropanoyl]amino]-5-amino-5-oxopentanoyl]oxy-2-oxoethyl]amino]-4-oxobutanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 88732608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).