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

C34H46O16 — CID 162969446

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

[2,14,16-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate (PubChem CID 162969446) has the molecular formula C34H46O16 and a molecular weight of 710.73 g/mol. Its IUPAC name is [2,14,16-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate.

Molecular Properties

• Compound Name: [2,14,16-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate
• PubChem CID: 162969446
• Molecular Formula: C34H46O16
• Molecular Weight: 710.73 g/mol
• Exact Mass: 710.28
• IUPAC Name: [2,14,16-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate
• SMILES: COCC1=CC2OC(=O)C(C)C2(O)C(OC(C)=O)C2C3(CO3)C(OC(C)=O)C(OC(=O)CC(C)C)C(OC(C)=O)C2(C)C(OC(=O)CO)C=C1
• InChI: InChI=1S/C34H46O16/c1-16(2)11-24(39)50-26-28(45-18(4)36)32(7)22(48-25(40)13-35)10-9-21(14-43-8)12-23-34(42,17(3)31(41)49-23)30(47-20(6)38)27(32)33(15-44-33)29(26)46-19(5)37/h9-10,12,16-17,22-23,26-30,35,42H,11,13-15H2,1-8H3
• InChIKey: CRRNBCTYJMZLTQ-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 220.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.73
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of [2,14,16-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate (CID 162969446) is [2,14,16-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate.

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

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

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

The InChIKey is CRRNBCTYJMZLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O16/c1-16(2)11-24(39)50-26-28(45-18(4)36)32(7)22(48-25(40)13-35)10-9-21(14-43-8)12-23-34(42,17(3)31(41)49-23)30(47-20(6)38)27(32)33(15-44-33)29(26)46-19(5)37/h9-10,12,16-17,22-23,26-30,35,42H,11,13-15H2,1-8H3.

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

[2,14,16-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate has a molecular weight of 710.73 g/mol, XLogP of 0.48, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2,14,16-triacetyloxy-3-hydroxy-12-(2-hydroxyacetyl)oxy-9-(methoxymethyl)-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-15-yl] 3-methylbutanoate is sourced from PubChem (CID 162969446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).