[(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

C35H56N2O6 — CID 123398695

About [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

[(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 123398695) has the molecular formula C35H56N2O6 and a molecular weight of 600.84 g/mol. Its IUPAC name is [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• PubChem CID: 123398695
• Molecular Formula: C35H56N2O6
• Molecular Weight: 600.84 g/mol
• Exact Mass: 600.41
• IUPAC Name: [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• SMILES: CC(=O)O[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(OC5=NCNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O
• InChI: InChI=1S/C35H56N2O6/c1-19-15-21(29(31(5,6)40)41-20(2)38)42-27-26(19)32(7)13-14-35-17-34(35)12-11-24(43-25-16-36-18-37-25)30(3,4)22(34)9-10-23(35)33(32,8)28(27)39/h19,21-24,26-29,36,39-40H,9-18H2,1-8H3/t19-,21?,22+,23?,24?,26+,27?,28+,29+,32-,33-,34-,35+/m1/s1
• InChIKey: IXUYLHXWIIUDSZ-CVCLMNSOSA-N
• XLogP: 4.85
• TPSA: 109.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.84
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The IUPAC name of [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 123398695) is [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate.

What is the SMILES notation for [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The canonical SMILES for [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)O[C@@H](C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(OC5=NCNC5)CC[C@@]45C[C@@]35CC[C@]21C)C(C)(C)O.

What is the InChIKey of [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The InChIKey is IXUYLHXWIIUDSZ-CVCLMNSOSA-N. The full InChI is InChI=1S/C35H56N2O6/c1-19-15-21(29(31(5,6)40)41-20(2)38)42-27-26(19)32(7)13-14-35-17-34(35)12-11-24(43-25-16-36-18-37-25)30(3,4)22(34)9-10-23(35)33(32,8)28(27)39/h19,21-24,26-29,36,39-40H,9-18H2,1-8H3/t19-,21?,22+,23?,24?,26+,27?,28+,29+,32-,33-,34-,35+/m1/s1.

What are the key properties of [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

[(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 600.84 g/mol, XLogP of 4.85, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-[(1S,4R,5R,6R,11R,12S,16R,21R)-18-(2,5-dihydro-1H-imidazol-4-yloxy)-11-hydroxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 123398695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).