(5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate

C24H28O12 — CID 162859131

About (5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate

(5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate (PubChem CID 162859131) has the molecular formula C24H28O12 and a molecular weight of 508.48 g/mol. Its IUPAC name is (5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate.

Molecular Properties

• Compound Name: (5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate
• PubChem CID: 162859131
• Molecular Formula: C24H28O12
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.16
• IUPAC Name: (5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate
• SMILES: CC(=O)OC1C2(O)OCC34C(CC5C(C)=CC(=O)C(O)C5(C)C23)OC(=O)C(OC(C)=O)C4(O)C12CO2
• InChI: InChI=1S/C24H28O12/c1-9-5-13(27)15(28)20(4)12(9)6-14-21-7-33-23(30,18(20)21)19(35-11(3)26)22(8-32-22)24(21,31)16(17(29)36-14)34-10(2)25/h5,12,14-16,18-19,28,30-31H,6-8H2,1-4H3
• InChIKey: WTCMEJJWMIBEMX-UHFFFAOYSA-N
• XLogP: -1.47
• TPSA: 178.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate?

The IUPAC name of (5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate (CID 162859131) is (5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate.

What is the SMILES notation for (5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate?

The canonical SMILES for (5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate is CC(=O)OC1C2(O)OCC34C(CC5C(C)=CC(=O)C(O)C5(C)C23)OC(=O)C(OC(C)=O)C4(O)C12CO2.

What is the InChIKey of (5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate?

The InChIKey is WTCMEJJWMIBEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O12/c1-9-5-13(27)15(28)20(4)12(9)6-14-21-7-33-23(30,18(20)21)19(35-11(3)26)22(8-32-22)24(21,31)16(17(29)36-14)34-10(2)25/h5,12,14-16,18-19,28,30-31H,6-8H2,1-4H3.

What are the key properties of (5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate?

(5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate has a molecular weight of 508.48 g/mol, XLogP of -1.47, 2 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5-acetyloxy-4,7,17-trihydroxy-14,18-dimethyl-9,16-dioxospiro[3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-ene-6,2'-oxirane]-8-yl) acetate is sourced from PubChem (CID 162859131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).