(5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate

C28H38O11 — CID 536452

About (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate

(5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate (PubChem CID 536452) has the molecular formula C28H38O11 and a molecular weight of 550.60 g/mol. Its IUPAC name is (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate.

Molecular Properties

• Compound Name: (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate
• PubChem CID: 536452
• Molecular Formula: C28H38O11
• Molecular Weight: 550.60 g/mol
• Exact Mass: 550.24
• IUPAC Name: (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate
• SMILES: CC(=O)OC1C(C)C(=O)C23CC(C)C(OC(C)=O)C2(O3)C2OC2(C)C(OC(C)=O)C(OC(C)=O)C2C1C2(C)C
• InChI: InChI=1S/C28H38O11/c1-11-10-27-21(33)12(2)19(34-13(3)29)17-18(25(17,7)8)20(35-14(4)30)23(37-16(6)32)26(9)24(38-26)28(27,39-27)22(11)36-15(5)31/h11-12,17-20,22-24H,10H2,1-9H3
• InChIKey: KUIGQUDYDNTYML-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 147.33 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.60
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate?

The IUPAC name of (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate (CID 536452) is (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate.

What is the SMILES notation for (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate?

The canonical SMILES for (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate is CC(=O)OC1C(C)C(=O)C23CC(C)C(OC(C)=O)C2(O3)C2OC2(C)C(OC(C)=O)C(OC(C)=O)C2C1C2(C)C.

What is the InChIKey of (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate?

The InChIKey is KUIGQUDYDNTYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O11/c1-11-10-27-21(33)12(2)19(34-13(3)29)17-18(25(17,7)8)20(35-14(4)30)23(37-16(6)32)26(9)24(38-26)28(27,39-27)22(11)36-15(5)31/h11-12,17-20,22-24H,10H2,1-9H3.

What are the key properties of (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate?

(5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate has a molecular weight of 550.60 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5,6,16-triacetyloxy-4,8,8,11,15-pentamethyl-12-oxo-3,17-dioxapentacyclo[11.3.1.01,13.02,4.07,9]heptadecan-10-yl) acetate is sourced from PubChem (CID 536452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).