[7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

C32H44N2O7 — CID 118872862

About [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate

[7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (PubChem CID 118872862) has the molecular formula C32H44N2O7 and a molecular weight of 568.71 g/mol. Its IUPAC name is [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.

Molecular Properties

• Compound Name: [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
• PubChem CID: 118872862
• Molecular Formula: C32H44N2O7
• Molecular Weight: 568.71 g/mol
• Exact Mass: 568.31
• IUPAC Name: [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
• SMILES: CC(=O)OC1C(c2ccc(=O)oc2)C2(CO)CCC3C(CCC4CC(NC(=O)CN5CCCC5)CCC43C)C23OC13
• InChI: InChI=1S/C32H44N2O7/c1-19(36)40-28-27(20-5-8-26(38)39-17-20)31(18-35)12-10-23-24(32(31)29(28)41-32)7-6-21-15-22(9-11-30(21,23)2)33-25(37)16-34-13-3-4-14-34/h5,8,17,21-24,27-29,35H,3-4,6-7,9-16,18H2,1-2H3,(H,33,37)
• InChIKey: ZJJHXTKGVVXOIK-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 121.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.71
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?

The IUPAC name of [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate (CID 118872862) is [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate.

What is the SMILES notation for [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?

The canonical SMILES for [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is CC(=O)OC1C(c2ccc(=O)oc2)C2(CO)CCC3C(CCC4CC(NC(=O)CN5CCCC5)CCC43C)C23OC13.

What is the InChIKey of [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?

The InChIKey is ZJJHXTKGVVXOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O7/c1-19(36)40-28-27(20-5-8-26(38)39-17-20)31(18-35)12-10-23-24(32(31)29(28)41-32)7-6-21-15-22(9-11-30(21,23)2)33-25(37)16-34-13-3-4-14-34/h5,8,17,21-24,27-29,35H,3-4,6-7,9-16,18H2,1-2H3,(H,33,37).

What are the key properties of [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate?

[7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate has a molecular weight of 568.71 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(hydroxymethyl)-11-methyl-6-(6-oxopyran-3-yl)-14-[(2-pyrrolidin-1-ylacetyl)amino]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate is sourced from PubChem (CID 118872862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).