[(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate

C74H108N6O25S — CID 140516856

About [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate

[(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 140516856) has the molecular formula C74H108N6O25S and a molecular weight of 1513.76 g/mol. Its IUPAC name is [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate
• PubChem CID: 140516856
• Molecular Formula: C74H108N6O25S
• Molecular Weight: 1513.76 g/mol
• Exact Mass: 1512.71
• IUPAC Name: [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)OC1[C@@H](O[C@@H]2C(OS(C)(=O)=O)C(O[C@H]3OC(CN(C)C(=O)OC(C)(C)C)CCC3NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@H](CCNC(=O)OC(C)(C)C)OC(C)=O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C74H108N6O25S/c1-43(81)93-53(38-39-75-64(85)100-69(4,5)6)61(84)76-51-40-52(78-66(87)102-71(10,11)12)57(98-62-50(77-65(86)101-70(7,8)9)37-36-49(96-62)41-80(19)68(89)104-73(16,17)18)60(105-106(20,90)91)56(51)99-63-59(95-45(3)83)55(79-67(88)103-72(13,14)15)58(94-44(2)82)54(97-63)42-92-74(46-30-24-21-25-31-46,47-32-26-22-27-33-47)48-34-28-23-29-35-48/h21-35,49-60,62-63H,36-42H2,1-20H3,(H,75,85)(H,76,84)(H,77,86)(H,78,87)(H,79,88)/t49?,50?,51-,52-,53+,54?,55+,56+,57?,58+,59?,60?,62-,63-/m1/s1
• InChIKey: ACMOYAQRXYTWET-RQZQWQPSSA-N
• XLogP: 8.49
• TPSA: 380.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1513.76
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate?

The IUPAC name of [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate (CID 140516856) is [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate is CC(=O)OC1[C@@H](O[C@@H]2C(OS(C)(=O)=O)C(O[C@H]3OC(CN(C)C(=O)OC(C)(C)C)CCC3NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C[C@H]2NC(=O)[C@H](CCNC(=O)OC(C)(C)C)OC(C)=O)OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@H](OC(C)=O)[C@@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate?

The InChIKey is ACMOYAQRXYTWET-RQZQWQPSSA-N. The full InChI is InChI=1S/C74H108N6O25S/c1-43(81)93-53(38-39-75-64(85)100-69(4,5)6)61(84)76-51-40-52(78-66(87)102-71(10,11)12)57(98-62-50(77-65(86)101-70(7,8)9)37-36-49(96-62)41-80(19)68(89)104-73(16,17)18)60(105-106(20,90)91)56(51)99-63-59(95-45(3)83)55(79-67(88)103-72(13,14)15)58(94-44(2)82)54(97-63)42-92-74(46-30-24-21-25-31-46,47-32-26-22-27-33-47)48-34-28-23-29-35-48/h21-35,49-60,62-63H,36-42H2,1-20H3,(H,75,85)(H,76,84)(H,77,86)(H,78,87)(H,79,88)/t49?,50?,51-,52-,53+,54?,55+,56+,57?,58+,59?,60?,62-,63-/m1/s1.

What are the key properties of [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate?

[(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 1513.76 g/mol, XLogP of 8.49, 25 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 140516856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).