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

C54H92N6O22 — CID 91869366

About [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate

[(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate (PubChem CID 91869366) has the molecular formula C54H92N6O22 and a molecular weight of 1177.35 g/mol. Its IUPAC name is [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
• PubChem CID: 91869366
• Molecular Formula: C54H92N6O22
• Molecular Weight: 1177.35 g/mol
• Exact Mass: 1176.63
• IUPAC Name: [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate
• SMILES: CCC1O[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)C(OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1OC(C)=O
• InChI: InChI=1S/C54H92N6O22/c1-20-34-40(72-28(3)62)36(60-49(70)82-54(17,18)19)41(73-29(4)63)44(75-34)77-38-32(57-42(65)35(71-27(2)61)23-24-55-45(66)78-50(5,6)7)25-33(59-48(69)81-53(14,15)16)39(37(38)64)76-43-31(58-47(68)80-52(11,12)13)22-21-30(74-43)26-56-46(67)79-51(8,9)10/h30-41,43-44,64H,20-26H2,1-19H3,(H,55,66)(H,56,67)(H,57,65)(H,58,68)(H,59,69)(H,60,70)/t30?,31?,32-,33+,34?,35+,36+,37?,38+,39?,40+,41?,43-,44-/m1/s1
• InChIKey: ZDLFDKPWZQVEER-JKROYURFSA-N
• XLogP: 4.56
• TPSA: 356.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.35
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

The IUPAC name of [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate (CID 91869366) is [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate is CCC1O[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)C(OC(C)=O)[C@@H](NC(=O)OC(C)(C)C)[C@H]1OC(C)=O.

What is the InChIKey of [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

The InChIKey is ZDLFDKPWZQVEER-JKROYURFSA-N. The full InChI is InChI=1S/C54H92N6O22/c1-20-34-40(72-28(3)62)36(60-49(70)82-54(17,18)19)41(73-29(4)63)44(75-34)77-38-32(57-42(65)35(71-27(2)61)23-24-55-45(66)78-50(5,6)7)25-33(59-48(69)81-53(14,15)16)39(37(38)64)76-43-31(58-47(68)80-52(11,12)13)22-21-30(74-43)26-56-46(67)79-51(8,9)10/h30-41,43-44,64H,20-26H2,1-19H3,(H,55,66)(H,56,67)(H,57,65)(H,58,68)(H,59,69)(H,60,70)/t30?,31?,32-,33+,34?,35+,36+,37?,38+,39?,40+,41?,43-,44-/m1/s1.

What are the key properties of [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate?

[(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate has a molecular weight of 1177.35 g/mol, XLogP of 4.56, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-5-acetyloxy-6-[(1S,4S,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-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-3-yl] acetate is sourced from PubChem (CID 91869366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).