[3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate

C40H66O12 — CID 85184555

About [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate

[3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate (PubChem CID 85184555) has the molecular formula C40H66O12 and a molecular weight of 738.96 g/mol. Its IUPAC name is [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate.

Molecular Properties

• Compound Name: [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate
• PubChem CID: 85184555
• Molecular Formula: C40H66O12
• Molecular Weight: 738.96 g/mol
• Exact Mass: 738.46
• IUPAC Name: [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate
• SMILES: CC(=O)OC1C(O)C(CO)OC(OC2CC3C(C)(C)C(OC(C)=O)CCC3(C)C3CCC45CC4(CCC5C(C)CC(O)C(O)C(C)(C)O)C23C)C1O
• InChI: InChI=1S/C40H66O12/c1-20(16-24(44)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(49-21(2)42)35(4,5)27(37)17-29(38(26,40)9)52-34-31(46)32(50-22(3)43)30(45)25(18-41)51-34/h20,23-34,41,44-48H,10-19H2,1-9H3
• InChIKey: RVLZXAPHPWBNFL-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.96
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	6
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 [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate?

The IUPAC name of [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate (CID 85184555) is [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate.

What is the SMILES notation for [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate?

The canonical SMILES for [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate is CC(=O)OC1C(O)C(CO)OC(OC2CC3C(C)(C)C(OC(C)=O)CCC3(C)C3CCC45CC4(CCC5C(C)CC(O)C(O)C(C)(C)O)C23C)C1O.

What is the InChIKey of [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate?

The InChIKey is RVLZXAPHPWBNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H66O12/c1-20(16-24(44)33(47)36(6,7)48)23-10-15-40-19-39(23,40)14-11-26-37(8)13-12-28(49-21(2)42)35(4,5)27(37)17-29(38(26,40)9)52-34-31(46)32(50-22(3)43)30(45)25(18-41)51-34/h20,23-34,41,44-48H,10-19H2,1-9H3.

What are the key properties of [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate?

[3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate has a molecular weight of 738.96 g/mol, XLogP of 3.24, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,6,10-tetramethyl-15-(4,5,6-trihydroxy-6-methylheptan-2-yl)-7-pentacyclo[12.3.1.01,14.02,11.05,10]octadecanyl] acetate is sourced from PubChem (CID 85184555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).