[2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate

C39H54O17 — CID 72670130

About [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate

[2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate (PubChem CID 72670130) has the molecular formula C39H54O17 and a molecular weight of 794.84 g/mol. Its IUPAC name is [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate
• PubChem CID: 72670130
• Molecular Formula: C39H54O17
• Molecular Weight: 794.84 g/mol
• Exact Mass: 794.34
• IUPAC Name: [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate
• SMILES: COCC1=CC2OC(=O)C(C)C2(O)C(OC(C)=O)C2C3(CO3)C(OC(=O)CC(C)C)C(OC(C)=O)C(OC(C)=O)C2(C)C(OC(=O)COC(=O)CC(C)C)C=C1
• InChI: InChI=1S/C39H54O17/c1-19(2)13-28(43)49-17-30(45)54-26-12-11-25(16-48-10)15-27-39(47,21(5)36(46)55-27)35(53-24(8)42)32-37(26,9)33(52-23(7)41)31(51-22(6)40)34(38(32)18-50-38)56-29(44)14-20(3)4/h11-12,15,19-21,26-27,31-35,47H,13-14,16-18H2,1-10H3
• InChIKey: MFWAFHKUSPXNEJ-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 226.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.84
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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 [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate?

The IUPAC name of [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate (CID 72670130) is [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate.

What is the SMILES notation for [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate?

The canonical SMILES for [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate is COCC1=CC2OC(=O)C(C)C2(O)C(OC(C)=O)C2C3(CO3)C(OC(=O)CC(C)C)C(OC(C)=O)C(OC(C)=O)C2(C)C(OC(=O)COC(=O)CC(C)C)C=C1.

What is the InChIKey of [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate?

The InChIKey is MFWAFHKUSPXNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54O17/c1-19(2)13-28(43)49-17-30(45)54-26-12-11-25(16-48-10)15-27-39(47,21(5)36(46)55-27)35(53-24(8)42)32-37(26,9)33(52-23(7)41)31(51-22(6)40)34(38(32)18-50-38)56-29(44)14-20(3)4/h11-12,15,19-21,26-27,31-35,47H,13-14,16-18H2,1-10H3.

What are the key properties of [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate?

[2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate has a molecular weight of 794.84 g/mol, XLogP of 2.08, 13 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2,14,15-triacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl]oxyethyl] 3-methylbutanoate is sourced from PubChem (CID 72670130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).