[8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C34H45NO12 — CID 163140891

About [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

[8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 163140891) has the molecular formula C34H45NO12 and a molecular weight of 659.73 g/mol. Its IUPAC name is [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

• Compound Name: [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• PubChem CID: 163140891
• Molecular Formula: C34H45NO12
• Molecular Weight: 659.73 g/mol
• Exact Mass: 659.29
• IUPAC Name: [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• SMILES: COCC12CNC3C4C(OC)C1C3(C(OC)CC2OC(C)=O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1
• InChI: InChI=1S/C34H45NO12/c1-16(36)45-20-12-21(42-4)33-19-13-32(40)28(46-30(39)18-10-8-7-9-11-18)22(19)34(47-17(2)37,27(38)29(32)44-6)23-24(43-5)25(33)31(20,15-41-3)14-35-26(23)33/h7-11,19-29,35,38,40H,12-15H2,1-6H3
• InChIKey: JSXUPPPZNVPLFP-UHFFFAOYSA-N
• XLogP: 0.49
• TPSA: 168.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.73
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The IUPAC name of [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 163140891) is [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

What is the SMILES notation for [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The canonical SMILES for [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is COCC12CNC3C4C(OC)C1C3(C(OC)CC2OC(C)=O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1.

What is the InChIKey of [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The InChIKey is JSXUPPPZNVPLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO12/c1-16(36)45-20-12-21(42-4)33-19-13-32(40)28(46-30(39)18-10-8-7-9-11-18)22(19)34(47-17(2)37,27(38)29(32)44-6)23-24(43-5)25(33)31(20,15-41-3)14-35-26(23)33/h7-11,19-29,35,38,40H,12-15H2,1-6H3.

What are the key properties of [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

[8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 659.73 g/mol, XLogP of 0.49, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 163140891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).