[2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate

C35H41NO9 — CID 163106360

About [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate

[2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate (PubChem CID 163106360) has the molecular formula C35H41NO9 and a molecular weight of 619.71 g/mol. Its IUPAC name is [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate.

Molecular Properties

• Compound Name: [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
• PubChem CID: 163106360
• Molecular Formula: C35H41NO9
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.28
• IUPAC Name: [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate
• SMILES: C=C1CC23CC4C5C6(C)CN4C4C2C(OC(=O)c2ccccc2)C1C(OC(C)=O)C3C45C(OC(C)=O)C(OC(=O)C(C)C)C6O
• InChI: InChI=1S/C35H41NO9/c1-15(2)31(40)45-25-29(39)33(6)14-36-20-13-34-12-16(3)21-23(44-32(41)19-10-8-7-9-11-19)22(34)28(36)35(26(20)33,30(25)43-18(5)38)27(34)24(21)42-17(4)37/h7-11,15,20-30,39H,3,12-14H2,1-2,4-6H3
• InChIKey: VUEMGHTVDNAYFB-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.71
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate?

The IUPAC name of [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate (CID 163106360) is [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate.

What is the SMILES notation for [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate?

The canonical SMILES for [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate is C=C1CC23CC4C5C6(C)CN4C4C2C(OC(=O)c2ccccc2)C1C(OC(C)=O)C3C45C(OC(C)=O)C(OC(=O)C(C)C)C6O.

What is the InChIKey of [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate?

The InChIKey is VUEMGHTVDNAYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO9/c1-15(2)31(40)45-25-29(39)33(6)14-36-20-13-34-12-16(3)21-23(44-32(41)19-10-8-7-9-11-19)22(34)28(36)35(26(20)33,30(25)43-18(5)38)27(34)24(21)42-17(4)37/h7-11,15,20-30,39H,3,12-14H2,1-2,4-6H3.

What are the key properties of [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate?

[2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate has a molecular weight of 619.71 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,19-diacetyloxy-4-hydroxy-5-methyl-12-methylidene-3-(2-methylpropanoyloxy)-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-10-yl] benzoate is sourced from PubChem (CID 163106360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).