[2-oxo-2-[2,14,15-triacetyloxy-9-(chloromethyl)-3-hydroxy-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

C38H51ClO16 — CID 72669728

About [2-oxo-2-[2,14,15-triacetyloxy-9-(chloromethyl)-3-hydroxy-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-9-(chloromethyl)-3-hydroxy-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 72669728) has the molecular formula C38H51ClO16 and a molecular weight of 799.26 g/mol. Its IUPAC name is [2-oxo-2-[2,14,15-triacetyloxy-9-(chloromethyl)-3-hydroxy-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-9-(chloromethyl)-3-hydroxy-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: 72669728
• Molecular Formula: C38H51ClO16
• Molecular Weight: 799.26 g/mol
• Exact Mass: 798.29
• IUPAC Name: [2-oxo-2-[2,14,15-triacetyloxy-9-(chloromethyl)-3-hydroxy-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: CC(=O)OC1C(OC(=O)CC(C)C)C2(CO2)C2C(OC(C)=O)C3(O)C(C=C(CCl)C=CC(OC(=O)COC(=O)CC(C)C)C2(C)C1OC(C)=O)OC(=O)C3C
• InChI: InChI=1S/C38H51ClO16/c1-18(2)12-27(43)48-16-29(45)53-25-11-10-24(15-39)14-26-38(47,20(5)35(46)54-26)34(52-23(8)42)31-36(25,9)32(51-22(7)41)30(50-21(6)40)33(37(31)17-49-37)55-28(44)13-19(3)4/h10-11,14,18-20,25-26,30-34,47H,12-13,15-17H2,1-9H3
• InChIKey: MZQBRJJJABPYSH-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 216.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.26
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-9-(chloromethyl)-3-hydroxy-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-9-(chloromethyl)-3-hydroxy-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 72669728) is [2-oxo-2-[2,14,15-triacetyloxy-9-(chloromethyl)-3-hydroxy-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-9-(chloromethyl)-3-hydroxy-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-9-(chloromethyl)-3-hydroxy-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 CC(=O)OC1C(OC(=O)CC(C)C)C2(CO2)C2C(OC(C)=O)C3(O)C(C=C(CCl)C=CC(OC(=O)COC(=O)CC(C)C)C2(C)C1OC(C)=O)OC(=O)C3C.

What is the InChIKey of [2-oxo-2-[2,14,15-triacetyloxy-9-(chloromethyl)-3-hydroxy-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 MZQBRJJJABPYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51ClO16/c1-18(2)12-27(43)48-16-29(45)53-25-11-10-24(15-39)14-26-38(47,20(5)35(46)54-26)34(52-23(8)42)31-36(25,9)32(51-22(7)41)30(50-21(6)40)33(37(31)17-49-37)55-28(44)13-19(3)4/h10-11,14,18-20,25-26,30-34,47H,12-13,15-17H2,1-9H3.

What are the key properties of [2-oxo-2-[2,14,15-triacetyloxy-9-(chloromethyl)-3-hydroxy-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-9-(chloromethyl)-3-hydroxy-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 799.26 g/mol, XLogP of 2.67, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[2,14,15-triacetyloxy-9-(chloromethyl)-3-hydroxy-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 72669728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).