[6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate

C53H78O19 — CID 163036548

About [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate

[6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate (PubChem CID 163036548) has the molecular formula C53H78O19 and a molecular weight of 1019.19 g/mol. Its IUPAC name is [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate.

Molecular Properties

• Compound Name: [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate
• PubChem CID: 163036548
• Molecular Formula: C53H78O19
• Molecular Weight: 1019.19 g/mol
• Exact Mass: 1018.51
• IUPAC Name: [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate
• SMILES: CCC(C)C(=O)OC1C(OC(=O)c2ccccc2)C2C3(C)CCC(OC4CC(OC)C(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(OC)C5O)C(C)O4)CC3CCC23OC32CCC(C(C)=O)C12C
• InChI: InChI=1S/C53H78O19/c1-10-25(2)46(60)71-45-43(68-47(61)29-14-12-11-13-15-29)44-50(6)19-17-31(22-30(50)16-20-52(44)53(72-52)21-18-32(26(3)55)51(45,53)7)66-35-23-33(62-8)40(27(4)64-35)69-49-39(59)42(63-9)41(28(5)65-49)70-48-38(58)37(57)36(56)34(24-54)67-48/h11-15,25,27-28,30-45,48-49,54,56-59H,10,16-24H2,1-9H3
• InChIKey: KJZDNEOBBXAJKP-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 257.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.19
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate?

The IUPAC name of [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate (CID 163036548) is [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate.

What is the SMILES notation for [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate?

The canonical SMILES for [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate is CCC(C)C(=O)OC1C(OC(=O)c2ccccc2)C2C3(C)CCC(OC4CC(OC)C(OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(OC)C5O)C(C)O4)CC3CCC23OC32CCC(C(C)=O)C12C.

What is the InChIKey of [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate?

The InChIKey is KJZDNEOBBXAJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H78O19/c1-10-25(2)46(60)71-45-43(68-47(61)29-14-12-11-13-15-29)44-50(6)19-17-31(22-30(50)16-20-52(44)53(72-52)21-18-32(26(3)55)51(45,53)7)66-35-23-33(62-8)40(27(4)64-35)69-49-39(59)42(63-9)41(28(5)65-49)70-48-38(58)37(57)36(56)34(24-54)67-48/h11-15,25,27-28,30-45,48-49,54,56-59H,10,16-24H2,1-9H3.

What are the key properties of [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate?

[6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate has a molecular weight of 1019.19 g/mol, XLogP of 3.14, 15 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [6-acetyl-14-[5-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-8-(2-methylbutanoyloxy)-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-9-yl] benzoate is sourced from PubChem (CID 163036548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).