[4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate

C33H48O12 — CID 133052703

About [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate

[4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate (PubChem CID 133052703) has the molecular formula C33H48O12 and a molecular weight of 636.74 g/mol. Its IUPAC name is [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate
• PubChem CID: 133052703
• Molecular Formula: C33H48O12
• Molecular Weight: 636.74 g/mol
• Exact Mass: 636.31
• IUPAC Name: [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC1C2C(OC(C)=O)C(C)CC2(O)C(=O)C(C)(OC(C)=O)C2C3C(CC(OC(C)=O)C12COC(C)=O)C3(C)C
• InChI: InChI=1S/C33H48O12/c1-11-15(2)28(38)44-27-24-25(43-19(6)36)16(3)13-33(24,40)29(39)31(10,45-20(7)37)26-23-21(30(23,8)9)12-22(42-18(5)35)32(26,27)14-41-17(4)34/h15-16,21-27,40H,11-14H2,1-10H3
• InChIKey: PFDGTTDLWWKNMI-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.74
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate?

The IUPAC name of [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate (CID 133052703) is [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate.

What is the SMILES notation for [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate?

The canonical SMILES for [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate is CCC(C)C(=O)OC1C2C(OC(C)=O)C(C)CC2(O)C(=O)C(C)(OC(C)=O)C2C3C(CC(OC(C)=O)C12COC(C)=O)C3(C)C.

What is the InChIKey of [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate?

The InChIKey is PFDGTTDLWWKNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O12/c1-11-15(2)28(38)44-27-24-25(43-19(6)36)16(3)13-33(24,40)29(39)31(10,45-20(7)37)26-23-21(30(23,8)9)12-22(42-18(5)35)32(26,27)14-41-17(4)34/h15-16,21-27,40H,11-14H2,1-10H3.

What are the key properties of [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate?

[4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate has a molecular weight of 636.74 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4,9,15-triacetyloxy-1-(acetyloxymethyl)-7-hydroxy-5,9,12,12-tetramethyl-8-oxo-2-tetracyclo[8.5.0.03,7.011,13]pentadecanyl] 2-methylbutanoate is sourced from PubChem (CID 133052703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).