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

C69H98N6O22 — CID 140516849

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

[(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate (PubChem CID 140516849) has the molecular formula C69H98N6O22 and a molecular weight of 1363.56 g/mol. Its IUPAC name is [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]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)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate
• PubChem CID: 140516849
• Molecular Formula: C69H98N6O22
• Molecular Weight: 1363.56 g/mol
• Exact Mass: 1362.67
• IUPAC Name: [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate
• SMILES: CC(=O)OC1[C@@H](O[C@@H]2C(OC(C)=O)C(O[C@H]3OC(CN)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/C69H98N6O22/c1-39(76)86-50(34-35-71-61(81)94-65(5,6)7)58(80)72-48-36-49(74-63(83)96-67(11,12)13)54(92-59-47(33-32-46(37-70)90-59)73-62(82)95-66(8,9)10)57(89-42(4)79)53(48)93-60-56(88-41(3)78)52(75-64(84)97-68(14,15)16)55(87-40(2)77)51(91-60)38-85-69(43-26-20-17-21-27-43,44-28-22-18-23-29-44)45-30-24-19-25-31-45/h17-31,46-57,59-60H,32-38,70H2,1-16H3,(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,84)/t46?,47?,48-,49-,50+,51?,52+,53+,54?,55+,56?,57?,59-,60-/m1/s1
• InChIKey: OIHJACAQAPDFCC-NBYPCWJYSA-N
• XLogP: 7.16
• TPSA: 359.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.56
LogP ≤ 5	7.16
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]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)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate (CID 140516849) is [(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]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)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]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)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate is CC(=O)OC1[C@@H](O[C@@H]2C(OC(C)=O)C(O[C@H]3OC(CN)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)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate?

The InChIKey is OIHJACAQAPDFCC-NBYPCWJYSA-N. The full InChI is InChI=1S/C69H98N6O22/c1-39(76)86-50(34-35-71-61(81)94-65(5,6)7)58(80)72-48-36-49(74-63(83)96-67(11,12)13)54(92-59-47(33-32-46(37-70)90-59)73-62(82)95-66(8,9)10)57(89-42(4)79)53(48)93-60-56(88-41(3)78)52(75-64(84)97-68(14,15)16)55(87-40(2)77)51(91-60)38-85-69(43-26-20-17-21-27-43,44-28-22-18-23-29-44)45-30-24-19-25-31-45/h17-31,46-57,59-60H,32-38,70H2,1-16H3,(H,71,81)(H,72,80)(H,73,82)(H,74,83)(H,75,84)/t46?,47?,48-,49-,50+,51?,52+,53+,54?,55+,56?,57?,59-,60-/m1/s1.

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

[(3R,4S,6S)-5-acetyloxy-6-[(1S,4R,6R)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate has a molecular weight of 1363.56 g/mol, XLogP of 7.16, 23 rotatable bonds, 6 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)-2-acetyloxy-6-[[(2S)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-[(2R)-6-(aminomethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trityloxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 140516849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).