methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

C34H50N2O5 — CID 118351502

About methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate

methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (PubChem CID 118351502) has the molecular formula C34H50N2O5 and a molecular weight of 566.78 g/mol. Its IUPAC name is methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• PubChem CID: 118351502
• Molecular Formula: C34H50N2O5
• Molecular Weight: 566.78 g/mol
• Exact Mass: 566.37
• IUPAC Name: methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
• SMILES: CCCCCCCCCCCC(=O)OCCC1C[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)C(C(=O)OC)(C2)C13
• InChI: InChI=1S/C34H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-30(37)41-19-17-25-20-24-22-34(33(38)40-3)31-27(16-18-36(23-24)32(25)34)28-21-26(39-2)14-15-29(28)35-31/h14-15,21,24-25,32,35H,4-13,16-20,22-23H2,1-3H3/t24-,25?,32?,34?/m0/s1
• InChIKey: LWDSBRDGJQLMKP-JKVUOHKZSA-N
• XLogP: 6.71
• TPSA: 80.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.78
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The IUPAC name of methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate (CID 118351502) is methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate.

What is the SMILES notation for methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The canonical SMILES for methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is CCCCCCCCCCCC(=O)OCCC1C[C@@H]2CN3CCc4c([nH]c5ccc(OC)cc45)C(C(=O)OC)(C2)C13.

What is the InChIKey of methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

The InChIKey is LWDSBRDGJQLMKP-JKVUOHKZSA-N. The full InChI is InChI=1S/C34H50N2O5/c1-4-5-6-7-8-9-10-11-12-13-30(37)41-19-17-25-20-24-22-34(33(38)40-3)31-27(16-18-36(23-24)32(25)34)28-21-26(39-2)14-15-29(28)35-31/h14-15,21,24-25,32,35H,4-13,16-20,22-23H2,1-3H3/t24-,25?,32?,34?/m0/s1.

What are the key properties of methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate?

methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate has a molecular weight of 566.78 g/mol, XLogP of 6.71, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (15S)-17-(2-dodecanoyloxyethyl)-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate is sourced from PubChem (CID 118351502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).