4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate

C34H42O9 — CID 75600832

About 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate

4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate (PubChem CID 75600832) has the molecular formula C34H42O9 and a molecular weight of 594.70 g/mol. Its IUPAC name is 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate.

Molecular Properties

• Compound Name: 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate
• PubChem CID: 75600832
• Molecular Formula: C34H42O9
• Molecular Weight: 594.70 g/mol
• Exact Mass: 594.28
• IUPAC Name: 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate
• SMILES: C=C1C(=O)OC2CC(C)C3=C(CC12)C1(C)OC(=O)C(c2ccc(CO)c(C(C)CCCOC(C)=O)c2)CC1C3OC(C)=O
• InChI: InChI=1S/C34H42O9/c1-17(8-7-11-40-20(4)36)24-13-22(9-10-23(24)16-35)26-15-28-31(41-21(5)37)30-18(2)12-29-25(19(3)32(38)42-29)14-27(30)34(28,6)43-33(26)39/h9-10,13,17-18,25-26,28-29,31,35H,3,7-8,11-12,14-16H2,1-2,4-6H3
• InChIKey: GUMFRZZBZIMZFK-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.70
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate?

The IUPAC name of 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate (CID 75600832) is 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate.

What is the SMILES notation for 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate?

The canonical SMILES for 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate is C=C1C(=O)OC2CC(C)C3=C(CC12)C1(C)OC(=O)C(c2ccc(CO)c(C(C)CCCOC(C)=O)c2)CC1C3OC(C)=O.

What is the InChIKey of 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate?

The InChIKey is GUMFRZZBZIMZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42O9/c1-17(8-7-11-40-20(4)36)24-13-22(9-10-23(24)16-35)26-15-28-31(41-21(5)37)30-18(2)12-29-25(19(3)32(38)42-29)14-27(30)34(28,6)43-33(26)39/h9-10,13,17-18,25-26,28-29,31,35H,3,7-8,11-12,14-16H2,1-2,4-6H3.

What are the key properties of 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate?

4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate has a molecular weight of 594.70 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(11-acetyloxy-9,17-dimethyl-4-methylidene-5,15-dioxo-6,16-dioxatetracyclo[8.7.0.03,7.012,17]heptadec-1(10)-en-14-yl)-2-(hydroxymethyl)phenyl]pentyl acetate is sourced from PubChem (CID 75600832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).