[(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate

C78H138N8O24 — CID 135164324

About [(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate

[(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate (PubChem CID 135164324) has the molecular formula C78H138N8O24 and a molecular weight of 1571.99 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate
• PubChem CID: 135164324
• Molecular Formula: C78H138N8O24
• Molecular Weight: 1571.99 g/mol
• Exact Mass: 1570.98
• IUPAC Name: [(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate
• SMILES: CC[C@H]1OC(OCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCOC2O[C@H](CC)[C@H](C)[C@H](OC(C)=O)[C@H]2NC(C)=O)(COCCC(=O)NCCCCCCOC2O[C@H](CC)[C@H](C)[C@H](OC(C)=O)[C@H]2NC(C)=O)NC(=O)CCCC(=O)NCCCCCCO)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C
• InChI: InChI=1S/C78H138N8O24/c1-13-61-52(4)72(105-58(10)91)69(83-55(7)88)75(108-61)102-43-29-21-17-25-39-80-65(95)35-46-99-49-78(86-68(98)34-32-33-64(94)79-38-24-16-20-28-42-87,50-100-47-36-66(96)81-40-26-18-22-30-44-103-76-70(84-56(8)89)73(106-59(11)92)53(5)62(14-2)109-76)51-101-48-37-67(97)82-41-27-19-23-31-45-104-77-71(85-57(9)90)74(107-60(12)93)54(6)63(15-3)110-77/h52-54,61-63,69-77,87H,13-51H2,1-12H3,(H,79,94)(H,80,95)(H,81,96)(H,82,97)(H,83,88)(H,84,89)(H,85,90)(H,86,98)/t52-,53-,54-,61+,62+,63+,69+,70+,71+,72-,73-,74-,75?,76?,77?,78?/m0/s1
• InChIKey: YRYSDSIOXKGJBA-BYXCGSNHSA-N
• XLogP: 5.60
• TPSA: 415.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 59
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1571.99
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

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 [(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate?

The IUPAC name of [(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate (CID 135164324) is [(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate.

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

The canonical SMILES for [(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate is CC[C@H]1OC(OCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCCCCOC2O[C@H](CC)[C@H](C)[C@H](OC(C)=O)[C@H]2NC(C)=O)(COCCC(=O)NCCCCCCOC2O[C@H](CC)[C@H](C)[C@H](OC(C)=O)[C@H]2NC(C)=O)NC(=O)CCCC(=O)NCCCCCCO)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1C.

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

The InChIKey is YRYSDSIOXKGJBA-BYXCGSNHSA-N. The full InChI is InChI=1S/C78H138N8O24/c1-13-61-52(4)72(105-58(10)91)69(83-55(7)88)75(108-61)102-43-29-21-17-25-39-80-65(95)35-46-99-49-78(86-68(98)34-32-33-64(94)79-38-24-16-20-28-42-87,50-100-47-36-66(96)81-40-26-18-22-30-44-103-76-70(84-56(8)89)73(106-59(11)92)53(5)62(14-2)109-76)51-101-48-37-67(97)82-41-27-19-23-31-45-104-77-71(85-57(9)90)74(107-60(12)93)54(6)63(15-3)110-77/h52-54,61-63,69-77,87H,13-51H2,1-12H3,(H,79,94)(H,80,95)(H,81,96)(H,82,97)(H,83,88)(H,84,89)(H,85,90)(H,86,98)/t52-,53-,54-,61+,62+,63+,69+,70+,71+,72-,73-,74-,75?,76?,77?,78?/m0/s1.

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

[(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate has a molecular weight of 1571.99 g/mol, XLogP of 5.60, 59 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-3-acetamido-2-[6-[3-[3-[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(3R,4S,5S,6R)-3-acetamido-4-acetyloxy-6-ethyl-5-methyloxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]-2-[[5-(6-hydroxyhexylamino)-5-oxopentanoyl]amino]propoxy]propanoylamino]hexoxy]-6-ethyl-5-methyloxan-4-yl] acetate is sourced from PubChem (CID 135164324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).