[(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate

C46H80N4O15 — CID 164979980

About [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate (PubChem CID 164979980) has the molecular formula C46H80N4O15 and a molecular weight of 929.16 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate
• PubChem CID: 164979980
• Molecular Formula: C46H80N4O15
• Molecular Weight: 929.16 g/mol
• Exact Mass: 928.56
• IUPAC Name: [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate
• SMILES: CC[C@H]1O[C@@H](OCCCCCCNC(=O)[C@H](CCC(=O)NCCCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]2C)NC(=O)OC(C)(C)C)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C
• InChI: InChI=1S/C46H80N4O15/c1-12-36-28(2)41(62-34(8)54)39(49-31(5)51)44(63-36)59-26-20-16-14-18-24-48-42(56)35(50-45(57)65-46(9,10)11)21-22-38(55)47-23-17-13-15-19-25-58-43-30(4)40(61-33(7)53)29(3)37(64-43)27-60-32(6)52/h28-30,35-37,39-41,43-44H,12-27H2,1-11H3,(H,47,55)(H,48,56)(H,49,51)(H,50,57)/t28-,29-,30+,35-,36+,37+,39+,40-,41-,43+,44+/m0/s1
• InChIKey: PUJMRCHYXZGQLL-FFZBMIOASA-N
• XLogP: 4.75
• TPSA: 241.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.16
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate (CID 164979980) is [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate is CC[C@H]1O[C@@H](OCCCCCCNC(=O)[C@H](CCC(=O)NCCCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]2C)NC(=O)OC(C)(C)C)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C.

What is the InChIKey of [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate?

The InChIKey is PUJMRCHYXZGQLL-FFZBMIOASA-N. The full InChI is InChI=1S/C46H80N4O15/c1-12-36-28(2)41(62-34(8)54)39(49-31(5)51)44(63-36)59-26-20-16-14-18-24-48-42(56)35(50-45(57)65-46(9,10)11)21-22-38(55)47-23-17-13-15-19-25-58-43-30(4)40(61-33(7)53)29(3)37(64-43)27-60-32(6)52/h28-30,35-37,39-41,43-44H,12-27H2,1-11H3,(H,47,55)(H,48,56)(H,49,51)(H,50,57)/t28-,29-,30+,35-,36+,37+,39+,40-,41-,43+,44+/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate?

[(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate has a molecular weight of 929.16 g/mol, XLogP of 4.75, 27 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-6-[6-[[(4S)-5-[6-[(2R,3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]hexoxy]-4-acetyloxy-3,5-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 164979980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).