[(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate

C63H94N6O23 — CID 89340339

About [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate

[(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate (PubChem CID 89340339) has the molecular formula C63H94N6O23 and a molecular weight of 1303.46 g/mol. Its IUPAC name is [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate
• PubChem CID: 89340339
• Molecular Formula: C63H94N6O23
• Molecular Weight: 1303.46 g/mol
• Exact Mass: 1302.64
• IUPAC Name: [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate
• SMILES: CC(=O)OC1C(O[C@H]2OC(CNC(=O)OC(C)(C)C)CCC2NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)OC(=O)c2ccccc2)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C63H94N6O23/c1-34(71)81-48-45(87-53-47(85-51(75)36-25-21-18-22-26-36)43(44(72)42(33-70)84-53)69-58(80)92-63(14,15)16)39(66-49(73)41(29-30-64-54(76)88-59(2,3)4)83-50(74)35-23-19-17-20-24-35)31-40(68-57(79)91-62(11,12)13)46(48)86-52-38(67-56(78)90-61(8,9)10)28-27-37(82-52)32-65-55(77)89-60(5,6)7/h17-26,37-48,52-53,70,72H,27-33H2,1-16H3,(H,64,76)(H,65,77)(H,66,73)(H,67,78)(H,68,79)(H,69,80)/t37?,38?,39-,40-,41+,42?,43+,44-,45+,46?,47?,48?,52-,53-/m1/s1
• InChIKey: OVKOFDAIUJRQQA-YATBJDNSSA-N
• XLogP: 5.73
• TPSA: 377.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1303.46
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate?

The IUPAC name of [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate (CID 89340339) is [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate.

What is the SMILES notation for [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate?

The canonical SMILES for [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate is CC(=O)OC1C(O[C@H]2OC(CNC(=O)OC(C)(C)C)CCC2NC(=O)OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C[C@@H](NC(=O)[C@H](CCNC(=O)OC(C)(C)C)OC(=O)c2ccccc2)[C@@H]1O[C@H]1OC(CO)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)C1OC(=O)c1ccccc1.

What is the InChIKey of [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate?

The InChIKey is OVKOFDAIUJRQQA-YATBJDNSSA-N. The full InChI is InChI=1S/C63H94N6O23/c1-34(71)81-48-45(87-53-47(85-51(75)36-25-21-18-22-26-36)43(44(72)42(33-70)84-53)69-58(80)92-63(14,15)16)39(66-49(73)41(29-30-64-54(76)88-59(2,3)4)83-50(74)35-23-19-17-20-24-35)31-40(68-57(79)91-62(11,12)13)46(48)86-52-38(67-56(78)90-61(8,9)10)28-27-37(82-52)32-65-55(77)89-60(5,6)7/h17-26,37-48,52-53,70,72H,27-33H2,1-16H3,(H,64,76)(H,65,77)(H,66,73)(H,67,78)(H,68,79)(H,69,80)/t37?,38?,39-,40-,41+,42?,43+,44-,45+,46?,47?,48?,52-,53-/m1/s1.

What are the key properties of [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate?

[(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate has a molecular weight of 1303.46 g/mol, XLogP of 5.73, 20 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5S)-2-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-benzoyloxy-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]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] benzoate is sourced from PubChem (CID 89340339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).