[1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

C37H58O9 — CID 144551041

About [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate

[1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 144551041) has the molecular formula C37H58O9 and a molecular weight of 646.86 g/mol. Its IUPAC name is [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-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: [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• PubChem CID: 144551041
• Molecular Formula: C37H58O9
• Molecular Weight: 646.86 g/mol
• Exact Mass: 646.41
• IUPAC Name: [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate
• SMILES: CC(=O)OC(C1CCC2C(O1)C(=O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(OC5CC(O)C(O)CO5)CCC45[C@@H](C)C35CCC21C)C(C)(C)O
• InChI: InChI=1S/C37H58O9/c1-19-36-14-13-27(46-28-17-22(39)23(40)18-43-28)32(3,4)25(36)11-12-26-35(8)30(41)29-21(34(35,7)15-16-37(19,26)36)9-10-24(45-29)31(33(5,6)42)44-20(2)38/h19,21-29,31,39-40,42H,9-18H2,1-8H3/t19-,21?,22?,23?,24?,25+,26?,27?,28?,29?,31?,34?,35-,36?,37?/m1/s1
• InChIKey: FJATVLJFQSSVMA-MZTAAZEUSA-N
• XLogP: 4.56
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.86
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-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 [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 144551041) is [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-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 [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-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 [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)OC(C1CCC2C(O1)C(=O)[C@@]1(C)C3CC[C@H]4C(C)(C)C(OC5CC(O)C(O)CO5)CCC45[C@@H](C)C35CCC21C)C(C)(C)O.

What is the InChIKey of [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The InChIKey is FJATVLJFQSSVMA-MZTAAZEUSA-N. The full InChI is InChI=1S/C37H58O9/c1-19-36-14-13-27(46-28-17-22(39)23(40)18-43-28)32(3,4)25(36)11-12-26-35(8)30(41)29-21(34(35,7)15-16-37(19,26)36)9-10-24(45-29)31(33(5,6)42)44-20(2)38/h19,21-29,31,39-40,42H,9-18H2,1-8H3/t19-,21?,22?,23?,24?,25+,26?,27?,28?,29?,31?,34?,35-,36?,37?/m1/s1.

What are the key properties of [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-8-yl]-2-hydroxy-2-methylpropyl] acetate?

[1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-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 646.86 g/mol, XLogP of 4.56, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(12S,16R,22R)-18-(4,5-dihydroxyoxan-2-yl)oxy-4,12,17,17,22-pentamethyl-11-oxo-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 144551041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).