[(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate

C47H81N5O16 — CID 160616630

About [(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate

[(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate (PubChem CID 160616630) has the molecular formula C47H81N5O16 and a molecular weight of 972.18 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate
• PubChem CID: 160616630
• Molecular Formula: C47H81N5O16
• Molecular Weight: 972.18 g/mol
• Exact Mass: 971.57
• IUPAC Name: [(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate
• SMILES: CC[C@H]1O[C@@H](OCCCCCCNC(=O)C(CCC(=O)NCCCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]2NC(C)=O)NC(=O)OC(C)(C)C)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C
• InChI: InChI=1S/C47H81N5O16/c1-12-36-28(2)41(64-33(7)56)39(50-30(4)53)44(66-36)61-25-20-16-14-18-24-49-43(59)35(52-46(60)68-47(9,10)11)21-22-38(58)48-23-17-13-15-19-26-62-45-40(51-31(5)54)42(65-34(8)57)29(3)37(67-45)27-63-32(6)55/h28-29,35-37,39-42,44-45H,12-27H2,1-11H3,(H,48,58)(H,49,59)(H,50,53)(H,51,54)(H,52,60)/t28-,29-,35?,36+,37+,39+,40+,41-,42-,44+,45+/m0/s1
• InChIKey: UOELLPKVDUMJEC-GHMBIPHDSA-N
• XLogP: 3.61
• TPSA: 270.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.18
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate (CID 160616630) is [(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate is CC[C@H]1O[C@@H](OCCCCCCNC(=O)C(CCC(=O)NCCCCCCO[C@@H]2O[C@H](COC(C)=O)[C@H](C)[C@H](OC(C)=O)[C@H]2NC(C)=O)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)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate?

The InChIKey is UOELLPKVDUMJEC-GHMBIPHDSA-N. The full InChI is InChI=1S/C47H81N5O16/c1-12-36-28(2)41(64-33(7)56)39(50-30(4)53)44(66-36)61-25-20-16-14-18-24-49-43(59)35(52-46(60)68-47(9,10)11)21-22-38(58)48-23-17-13-15-19-26-62-45-40(51-31(5)54)42(65-34(8)57)29(3)37(67-45)27-63-32(6)55/h28-29,35-37,39-42,44-45H,12-27H2,1-11H3,(H,48,58)(H,49,59)(H,50,53)(H,51,54)(H,52,60)/t28-,29-,35?,36+,37+,39+,40+,41-,42-,44+,45+/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate?

[(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate has a molecular weight of 972.18 g/mol, XLogP of 3.61, 28 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-5-acetamido-6-[6-[[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-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 160616630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).