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

C55H91ClN6O23 — CID 89340378

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

[(3S,4S,6R)-3,5-diacetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-chloro-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-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate (PubChem CID 89340378) has the molecular formula C55H91ClN6O23 and a molecular weight of 1239.80 g/mol. Its IUPAC name is [(3S,4S,6R)-3,5-diacetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-chloro-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-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3S,4S,6R)-3,5-diacetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-chloro-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-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
• PubChem CID: 89340378
• Molecular Formula: C55H91ClN6O23
• Molecular Weight: 1239.80 g/mol
• Exact Mass: 1238.58
• IUPAC Name: [(3S,4S,6R)-3,5-diacetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-chloro-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-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](O[C@@H]2C(Cl)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/C55H91ClN6O23/c1-27(63)73-26-36-41(75-29(3)65)38(62-50(72)85-55(17,18)19)42(76-30(4)66)45(78-36)80-39-33(59-43(67)35(74-28(2)64)22-23-57-46(68)81-51(5,6)7)24-34(61-49(71)84-54(14,15)16)40(37(39)56)79-44-32(60-48(70)83-53(11,12)13)21-20-31(77-44)25-58-47(69)82-52(8,9)10/h31-42,44-45H,20-26H2,1-19H3,(H,57,68)(H,58,69)(H,59,67)(H,60,70)(H,61,71)(H,62,72)/t31?,32?,33-,34-,35+,36?,37?,38+,39+,40?,41-,42?,44-,45-/m1/s1
• InChIKey: ZMSCAWZAPABYSW-SRMNPQOGSA-N
• XLogP: 4.96
• TPSA: 362.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1239.80
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(3S,4S,6R)-3,5-diacetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-chloro-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-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate (CID 89340378) is [(3S,4S,6R)-3,5-diacetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-chloro-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-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3S,4S,6R)-3,5-diacetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-chloro-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-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](O[C@@H]2C(Cl)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 [(3S,4S,6R)-3,5-diacetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-chloro-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-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate?

The InChIKey is ZMSCAWZAPABYSW-SRMNPQOGSA-N. The full InChI is InChI=1S/C55H91ClN6O23/c1-27(63)73-26-36-41(75-29(3)65)38(62-50(72)85-55(17,18)19)42(76-30(4)66)45(78-36)80-39-33(59-43(67)35(74-28(2)64)22-23-57-46(68)81-51(5,6)7)24-34(61-49(71)84-54(14,15)16)40(37(39)56)79-44-32(60-48(70)83-53(11,12)13)21-20-31(77-44)25-58-47(69)82-52(8,9)10/h31-42,44-45H,20-26H2,1-19H3,(H,57,68)(H,58,69)(H,59,67)(H,60,70)(H,61,71)(H,62,72)/t31?,32?,33-,34-,35+,36?,37?,38+,39+,40?,41-,42?,44-,45-/m1/s1.

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

[(3S,4S,6R)-3,5-diacetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-chloro-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-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate has a molecular weight of 1239.80 g/mol, XLogP of 4.96, 19 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,6R)-3,5-diacetyloxy-6-[(1S,4R,6R)-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-chloro-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-4-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 89340378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).