[1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate

C38H60O8 — CID 123571756

About [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate

[1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate (PubChem CID 123571756) has the molecular formula C38H60O8 and a molecular weight of 644.89 g/mol. Its IUPAC name is [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate.

Molecular Properties

• Compound Name: [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate
• PubChem CID: 123571756
• Molecular Formula: C38H60O8
• Molecular Weight: 644.89 g/mol
• Exact Mass: 644.43
• IUPAC Name: [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate
• SMILES: CC(=O)OC(C1CC(C)C2=C(O1)C(C)C1(C)C3CCC4C(C)(C)C(OC5OCCC(O)C5O)CCC45CC35CCC21C)C(C)(C)O
• InChI: InChI=1S/C38H60O8/c1-20-18-24(31(34(6,7)42)44-22(3)39)45-30-21(2)36(9)26-11-10-25-33(4,5)27(46-32-29(41)23(40)13-17-43-32)12-14-37(25)19-38(26,37)16-15-35(36,8)28(20)30/h20-21,23-27,29,31-32,40-42H,10-19H2,1-9H3
• InChIKey: CYDXZJWFBRKMFM-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 114.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.89
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The IUPAC name of [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate (CID 123571756) is [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate.

What is the SMILES notation for [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The canonical SMILES for [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate is CC(=O)OC(C1CC(C)C2=C(O1)C(C)C1(C)C3CCC4C(C)(C)C(OC5OCCC(O)C5O)CCC45CC35CCC21C)C(C)(C)O.

What is the InChIKey of [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate?

The InChIKey is CYDXZJWFBRKMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60O8/c1-20-18-24(31(34(6,7)42)44-22(3)39)45-30-21(2)36(9)26-11-10-25-33(4,5)27(46-32-29(41)23(40)13-17-43-32)12-14-37(25)19-38(26,37)16-15-35(36,8)28(20)30/h20-21,23-27,29,31-32,40-42H,10-19H2,1-9H3.

What are the key properties of [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate?

[1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate has a molecular weight of 644.89 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[18-(3,4-dihydroxyoxan-2-yl)oxy-4,6,11,12,17,17-hexamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-5(10)-en-8-yl]-2-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 123571756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).