[6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate

C31H44O9 — CID 163089969

About [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate

[6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate (PubChem CID 163089969) has the molecular formula C31H44O9 and a molecular weight of 560.68 g/mol. Its IUPAC name is [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate.

Molecular Properties

• Compound Name: [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate
• PubChem CID: 163089969
• Molecular Formula: C31H44O9
• Molecular Weight: 560.68 g/mol
• Exact Mass: 560.30
• IUPAC Name: [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate
• SMILES: COC1CC(=O)C2(C)C3CCC4(C)C(CC(OC(C)=O)C4C(C)C4CC(C)=C(CO)C(=O)O4)C3CC3OC32C1O
• InChI: InChI=1S/C31H44O9/c1-14-9-21(39-28(36)18(14)13-32)15(2)26-22(38-16(3)33)11-20-17-10-25-31(40-25)27(35)23(37-6)12-24(34)30(31,5)19(17)7-8-29(20,26)4/h15,17,19-23,25-27,32,35H,7-13H2,1-6H3
• InChIKey: RRPIPORPPFYBRY-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.68
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate?

The IUPAC name of [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate (CID 163089969) is [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate.

What is the SMILES notation for [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate?

The canonical SMILES for [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate is COC1CC(=O)C2(C)C3CCC4(C)C(CC(OC(C)=O)C4C(C)C4CC(C)=C(CO)C(=O)O4)C3CC3OC32C1O.

What is the InChIKey of [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate?

The InChIKey is RRPIPORPPFYBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O9/c1-14-9-21(39-28(36)18(14)13-32)15(2)26-22(38-16(3)33)11-20-17-10-25-31(40-25)27(35)23(37-6)12-24(34)30(31,5)19(17)7-8-29(20,26)4/h15,17,19-23,25-27,32,35H,7-13H2,1-6H3.

What are the key properties of [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate?

[6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate has a molecular weight of 560.68 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-2,16-dimethyl-3-oxo-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-14-yl] acetate is sourced from PubChem (CID 163089969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).