[(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate

C53H90N6O23 — CID 140516854

About [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]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]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate (PubChem CID 140516854) has the molecular formula C53H90N6O23 and a molecular weight of 1179.32 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]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]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]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
• PubChem CID: 140516854
• Molecular Formula: C53H90N6O23
• Molecular Weight: 1179.32 g/mol
• Exact Mass: 1178.61
• IUPAC Name: [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
• SMILES: CC(=O)OC1[C@@H](O[C@@H]2C(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(CO)[C@H](OC(C)=O)[C@@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C53H90N6O23/c1-26(61)71-33(21-22-54-44(66)78-49(4,5)6)41(65)56-31-23-32(58-47(69)81-52(13,14)15)38(76-42-30(57-46(68)80-51(10,11)12)20-19-29(74-42)24-55-45(67)79-50(7,8)9)36(64)37(31)77-43-40(73-28(3)63)35(59-48(70)82-53(16,17)18)39(72-27(2)62)34(25-60)75-43/h29-40,42-43,60,64H,19-25H2,1-18H3,(H,54,66)(H,55,67)(H,56,65)(H,57,68)(H,58,69)(H,59,70)/t29?,30?,31-,32-,33+,34?,35+,36?,37+,38?,39+,40?,42-,43-/m1/s1
• InChIKey: GYJIVGWPABWYAN-QJHCISCYSA-N
• XLogP: 3.14
• TPSA: 377.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.32
LogP ≤ 5	3.14
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 [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]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]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate (CID 140516854) is [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]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]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]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]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate is CC(=O)OC1[C@@H](O[C@@H]2C(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(CO)[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]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

The InChIKey is GYJIVGWPABWYAN-QJHCISCYSA-N. The full InChI is InChI=1S/C53H90N6O23/c1-26(61)71-33(21-22-54-44(66)78-49(4,5)6)41(65)56-31-23-32(58-47(69)81-52(13,14)15)38(76-42-30(57-46(68)80-51(10,11)12)20-19-29(74-42)24-55-45(67)79-50(7,8)9)36(64)37(31)77-43-40(73-28(3)63)35(59-48(70)82-53(16,17)18)39(72-27(2)62)34(25-60)75-43/h29-40,42-43,60,64H,19-25H2,1-18H3,(H,54,66)(H,55,67)(H,56,65)(H,57,68)(H,58,69)(H,59,70)/t29?,30?,31-,32-,33+,34?,35+,36?,37+,38?,39+,40?,42-,43-/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]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]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]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate has a molecular weight of 1179.32 g/mol, XLogP of 3.14, 18 rotatable bonds, 8 hydrogen bond donors, and 23 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]-2-hydroxy-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-2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate is sourced from PubChem (CID 140516854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).