[4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate

C39H60O12 — CID 162911830

About [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate

[4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate (PubChem CID 162911830) has the molecular formula C39H60O12 and a molecular weight of 720.90 g/mol. Its IUPAC name is [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate
• PubChem CID: 162911830
• Molecular Formula: C39H60O12
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.41
• IUPAC Name: [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate
• SMILES: CC(=O)OC1C2C3(C)CCC(C(C)(C)O)(OCC24CCC25CC26CCC(OC2OCC(O)C(O)C2O)C(C)(C)C6CCC5C4(C)C1OC(C)=O)O3
• InChI: InChI=1S/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3
• InChIKey: UZSZTNKGIQMEOL-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 170.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate?

The IUPAC name of [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate (CID 162911830) is [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate.

What is the SMILES notation for [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate?

The canonical SMILES for [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate is CC(=O)OC1C2C3(C)CCC(C(C)(C)O)(OCC24CCC25CC26CCC(OC2OCC(O)C(O)C2O)C(C)(C)C6CCC5C4(C)C1OC(C)=O)O3.

What is the InChIKey of [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate?

The InChIKey is UZSZTNKGIQMEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O12/c1-20(40)48-28-29-34(7)13-16-39(51-34,33(5,6)45)47-19-38(29)15-14-37-18-36(37)12-11-25(50-31-27(44)26(43)22(42)17-46-31)32(3,4)23(36)9-10-24(37)35(38,8)30(28)49-21(2)41/h22-31,42-45H,9-19H2,1-8H3.

What are the key properties of [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate?

[4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate has a molecular weight of 720.90 g/mol, XLogP of 3.38, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-22-(2-hydroxypropan-2-yl)-1,5,10,10-tetramethyl-11-(3,4,5-trihydroxyoxan-2-yl)oxy-21,25-dioxaheptacyclo[20.2.1.02,19.05,19.06,16.09,14.014,16]pentacosan-3-yl] acetate is sourced from PubChem (CID 162911830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).