[(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate

C83H120N6O24 — CID 157369699

About [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate

[(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate (PubChem CID 157369699) has the molecular formula C83H120N6O24 and a molecular weight of 1585.89 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
• PubChem CID: 157369699
• Molecular Formula: C83H120N6O24
• Molecular Weight: 1585.89 g/mol
• Exact Mass: 1584.84
• IUPAC Name: [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1[C@H](OCCCCC(=O)CCCCN(CCCN(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C83H120N6O24/c1-53-74(85-56(4)90)80(111-69(50-105-59(7)93)77(53)108-62(10)96)102-47-27-23-39-68(99)38-22-26-43-88(73(101)41-25-29-49-104-82-76(87-58(6)92)55(3)79(110-64(12)98)71(113-82)52-107-61(9)95)44-31-46-89(83(65-32-16-13-17-33-65,66-34-18-14-19-35-66)67-36-20-15-21-37-67)45-30-42-84-72(100)40-24-28-48-103-81-75(86-57(5)91)54(2)78(109-63(11)97)70(112-81)51-106-60(8)94/h13-21,32-37,53-55,69-71,74-82H,22-31,38-52H2,1-12H3,(H,84,100)(H,85,90)(H,86,91)(H,87,92)/t53-,54-,55-,69?,70?,71?,74?,75?,76?,77-,78-,79-,80-,81-,82-/m1/s1
• InChIKey: YJWAURIZMZMYCF-URPVJFCYSA-N
• XLogP: 7.39
• TPSA: 370.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1585.89
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate (CID 157369699) is [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate is CC(=O)NC1[C@H](OCCCCC(=O)CCCCN(CCCN(CCCNC(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)C(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)CCCCO[C@@H]2OC(COC(C)=O)[C@H](OC(C)=O)[C@H](C)C2NC(C)=O)OC(COC(C)=O)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?

The InChIKey is YJWAURIZMZMYCF-URPVJFCYSA-N. The full InChI is InChI=1S/C83H120N6O24/c1-53-74(85-56(4)90)80(111-69(50-105-59(7)93)77(53)108-62(10)96)102-47-27-23-39-68(99)38-22-26-43-88(73(101)41-25-29-49-104-82-76(87-58(6)92)55(3)79(110-64(12)98)71(113-82)52-107-61(9)95)44-31-46-89(83(65-32-16-13-17-33-65,66-34-18-14-19-35-66)67-36-20-15-21-37-67)45-30-42-84-72(100)40-24-28-48-103-81-75(86-57(5)91)54(2)78(109-63(11)97)70(112-81)51-106-60(8)94/h13-21,32-37,53-55,69-71,74-82H,22-31,38-52H2,1-12H3,(H,84,100)(H,85,90)(H,86,91)(H,87,92)/t53-,54-,55-,69?,70?,71?,74?,75?,76?,77-,78-,79-,80-,81-,82-/m1/s1.

What are the key properties of [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate?

[(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate has a molecular weight of 1585.89 g/mol, XLogP of 7.39, 47 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-5-acetamido-6-[9-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoyl-[3-[3-[5-[(2R,4R,5R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-methyloxan-2-yl]oxypentanoylamino]propyl-tritylamino]propyl]amino]-5-oxononoxy]-3-acetyloxy-4-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 157369699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).