[(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate

C58H80N2O21 — CID 160900225

About [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate

[(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate (PubChem CID 160900225) has the molecular formula C58H80N2O21 and a molecular weight of 1141.27 g/mol. Its IUPAC name is [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
• PubChem CID: 160900225
• Molecular Formula: C58H80N2O21
• Molecular Weight: 1141.27 g/mol
• Exact Mass: 1140.53
• IUPAC Name: [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
• SMILES: C=C1Oc2ccccc2C=C1COC1C(O)[C@@H](OCCNC(=O)C2C[C@@H](C)C(O[C@@H]3OC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3OC(CO)[C@H](O)C(O[C@@H](CC4CCCCC4)C(=O)N4CCC4)C3OC(=O)c3ccccc3)C2)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C58H80N2O21/c1-30-23-36(53(69)59-19-22-72-56-48(68)50(44(64)41(27-61)78-56)73-29-37-25-35-17-10-11-18-38(35)74-31(37)2)26-39(49(30)81-57-47(67)46(66)43(63)32(3)75-57)77-58-52(80-55(71)34-15-8-5-9-16-34)51(45(65)42(28-62)79-58)76-40(54(70)60-20-12-21-60)24-33-13-6-4-7-14-33/h5,8-11,15-18,25,30,32-33,36,39-52,56-58,61-68H,2,4,6-7,12-14,19-24,26-29H2,1,3H3,(H,59,69)/t30-,32?,36?,39-,40+,41-,42?,43-,44-,45+,46+,47?,48?,49?,50?,51?,52?,56+,57+,58-/m1/s1
• InChIKey: KVWVIZYAHOYUMD-GWCKXSECSA-N
• XLogP: 0.84
• TPSA: 320.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.27
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate (CID 160900225) is [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate is C=C1Oc2ccccc2C=C1COC1C(O)[C@@H](OCCNC(=O)C2C[C@@H](C)C(O[C@@H]3OC(C)[C@@H](O)[C@H](O)C3O)[C@H](O[C@@H]3OC(CO)[C@H](O)C(O[C@@H](CC4CCCCC4)C(=O)N4CCC4)C3OC(=O)c3ccccc3)C2)O[C@H](CO)[C@H]1O.

What is the InChIKey of [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

The InChIKey is KVWVIZYAHOYUMD-GWCKXSECSA-N. The full InChI is InChI=1S/C58H80N2O21/c1-30-23-36(53(69)59-19-22-72-56-48(68)50(44(64)41(27-61)78-56)73-29-37-25-35-17-10-11-18-38(35)74-31(37)2)26-39(49(30)81-57-47(67)46(66)43(63)32(3)75-57)77-58-52(80-55(71)34-15-8-5-9-16-34)51(45(65)42(28-62)79-58)76-40(54(70)60-20-12-21-60)24-33-13-6-4-7-14-33/h5,8-11,15-18,25,30,32-33,36,39-52,56-58,61-68H,2,4,6-7,12-14,19-24,26-29H2,1,3H3,(H,59,69)/t30-,32?,36?,39-,40+,41-,42?,43-,44-,45+,46+,47?,48?,49?,50?,51?,52?,56+,57+,58-/m1/s1.

What are the key properties of [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate?

[(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate has a molecular weight of 1141.27 g/mol, XLogP of 0.84, 21 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-4-[(2S)-1-(azetidin-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]oxy-2-[(1R,3R)-5-[2-[(2S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2-methylidenechromen-3-yl)methoxy]oxan-2-yl]oxyethylcarbamoyl]-3-methyl-2-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 160900225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).