(16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate

C29H39NO8 — CID 123518791

About (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate

(16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate (PubChem CID 123518791) has the molecular formula C29H39NO8 and a molecular weight of 529.63 g/mol. Its IUPAC name is (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate.

Molecular Properties

• Compound Name: (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate
• PubChem CID: 123518791
• Molecular Formula: C29H39NO8
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.27
• IUPAC Name: (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate
• SMILES: C=C1C2CCC3C45COC(O)(C(O)C4C(C)(C)CCC5OC(C)=O)C34C(=O)C1(OC(=O)C1CCNCC1)C24
• InChI: InChI=1S/C29H39NO8/c1-14-17-5-6-18-26-13-36-29(35,22(32)21(26)25(3,4)10-7-19(26)37-15(2)31)27(18)20(17)28(14,24(27)34)38-23(33)16-8-11-30-12-9-16/h16-22,30,32,35H,1,5-13H2,2-4H3
• InChIKey: CSZLRMWRTDFPLI-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate?

The IUPAC name of (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate (CID 123518791) is (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate.

What is the SMILES notation for (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate?

The canonical SMILES for (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate is C=C1C2CCC3C45COC(O)(C(O)C4C(C)(C)CCC5OC(C)=O)C34C(=O)C1(OC(=O)C1CCNCC1)C24.

What is the InChIKey of (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate?

The InChIKey is CSZLRMWRTDFPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO8/c1-14-17-5-6-18-26-13-36-29(35,22(32)21(26)25(3,4)10-7-19(26)37-15(2)31)27(18)20(17)28(14,24(27)34)38-23(33)16-8-11-30-12-9-16/h16-22,30,32,35H,1,5-13H2,2-4H3.

What are the key properties of (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate?

(16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (16-acetyloxy-10,11-dihydroxy-13,13-dimethyl-19-methylidene-8-oxo-18-oxahexacyclo[8.6.2.15,7.01,12.02,9.06,9]nonadecan-7-yl) piperidine-4-carboxylate is sourced from PubChem (CID 123518791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).