(2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate

C30H42O13 — CID 162867874

About (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate

(2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate (PubChem CID 162867874) has the molecular formula C30H42O13 and a molecular weight of 610.65 g/mol. Its IUPAC name is (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate.

Molecular Properties

• Compound Name: (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate
• PubChem CID: 162867874
• Molecular Formula: C30H42O13
• Molecular Weight: 610.65 g/mol
• Exact Mass: 610.26
• IUPAC Name: (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate
• SMILES: CCCC(=O)OC1CC(OC(C)=O)C2(C)C(OC(C)=O)CC(O)C(C)=CC3OC(=O)C4(C)OC34C(OC(C)=O)C2C1(C)O
• InChI: InChI=1S/C30H42O13/c1-9-10-23(35)41-21-13-20(39-16(4)32)27(6)19(38-15(3)31)12-18(34)14(2)11-22-30(29(8,43-30)26(36)42-22)25(40-17(5)33)24(27)28(21,7)37/h11,18-22,24-25,34,37H,9-10,12-13H2,1-8H3
• InChIKey: QQBDWJIBXKDRPZ-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 184.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.65
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate?

The IUPAC name of (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate (CID 162867874) is (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate.

What is the SMILES notation for (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate?

The canonical SMILES for (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate is CCCC(=O)OC1CC(OC(C)=O)C2(C)C(OC(C)=O)CC(O)C(C)=CC3OC(=O)C4(C)OC34C(OC(C)=O)C2C1(C)O.

What is the InChIKey of (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate?

The InChIKey is QQBDWJIBXKDRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O13/c1-9-10-23(35)41-21-13-20(39-16(4)32)27(6)19(38-15(3)31)12-18(34)14(2)11-22-30(29(8,43-30)26(36)42-22)25(40-17(5)33)24(27)28(21,7)37/h11,18-22,24-25,34,37H,9-10,12-13H2,1-8H3.

What are the key properties of (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate?

(2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate has a molecular weight of 610.65 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2,7,9-triacetyloxy-4,11-dihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-5-yl) butanoate is sourced from PubChem (CID 162867874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).