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

C73H106N6O25S — CID 140516846

About [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 140516846) has the molecular formula C73H106N6O25S and a molecular weight of 1499.73 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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate
• PubChem CID: 140516846
• Molecular Formula: C73H106N6O25S
• Molecular Weight: 1499.73 g/mol
• Exact Mass: 1498.69
• IUPAC Name: [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-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(CNC(=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/C73H106N6O25S/c1-42(80)92-52(37-38-74-63(84)99-68(4,5)6)60(83)76-50-39-51(78-66(87)102-71(13,14)15)56(97-61-49(77-65(86)101-70(10,11)12)36-35-48(95-61)40-75-64(85)100-69(7,8)9)59(104-105(19,89)90)55(50)98-62-58(94-44(3)82)54(79-67(88)103-72(16,17)18)57(93-43(2)81)53(96-62)41-91-73(45-29-23-20-24-30-45,46-31-25-21-26-32-46)47-33-27-22-28-34-47/h20-34,48-59,61-62H,35-41H2,1-19H3,(H,74,84)(H,75,85)(H,76,83)(H,77,86)(H,78,87)(H,79,88)/t48?,49?,50-,51-,52+,53?,54+,55+,56?,57+,58?,59?,61-,62-/m1/s1
• InChIKey: PJKNJJAQZSKWRL-NJCNZBRCSA-N
• XLogP: 8.14
• TPSA: 389.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1499.73
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	6
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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate (CID 140516846) is [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-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(CNC(=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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate?

The InChIKey is PJKNJJAQZSKWRL-NJCNZBRCSA-N. The full InChI is InChI=1S/C73H106N6O25S/c1-42(80)92-52(37-38-74-63(84)99-68(4,5)6)60(83)76-50-39-51(78-66(87)102-71(13,14)15)56(97-61-49(77-65(86)101-70(10,11)12)36-35-48(95-61)40-75-64(85)100-69(7,8)9)59(104-105(19,89)90)55(50)98-62-58(94-44(3)82)54(79-67(88)103-72(16,17)18)57(93-43(2)81)53(96-62)41-91-73(45-29-23-20-24-30-45,46-31-25-21-26-32-46)47-33-27-22-28-34-47/h20-34,48-59,61-62H,35-41H2,1-19H3,(H,74,84)(H,75,85)(H,76,83)(H,77,86)(H,78,87)(H,79,88)/t48?,49?,50-,51-,52+,53?,54+,55+,56?,57+,58?,59?,61-,62-/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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 1499.73 g/mol, XLogP of 8.14, 25 rotatable bonds, 6 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]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-2-yl]oxy-2-methylsulfonyloxycyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 140516846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).