3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione

C31H27NO8 — CID 102050725

About 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione

3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione (PubChem CID 102050725) has the molecular formula C31H27NO8 and a molecular weight of 541.56 g/mol. Its IUPAC name is 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione.

Molecular Properties

• Compound Name: 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione
• PubChem CID: 102050725
• Molecular Formula: C31H27NO8
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.17
• IUPAC Name: 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione
• SMILES: O=C1OCCOc2ccccc2OCc2ccc(cc2)COc2ccccc2OCCOC(=O)c2cccc1n2
• InChI: InChI=1S/C31H27NO8/c33-30-24-6-5-7-25(32-24)31(34)38-19-17-36-27-9-2-4-11-29(27)40-21-23-14-12-22(13-15-23)20-39-28-10-3-1-8-26(28)35-16-18-37-30/h1-15H,16-21H2
• InChIKey: PJNQPPJLDCEFMI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 102.41 Ų
• H-Bond Acceptors: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione?

The IUPAC name of 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione (CID 102050725) is 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione.

What is the SMILES notation for 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione?

The canonical SMILES for 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione is O=C1OCCOc2ccccc2OCc2ccc(cc2)COc2ccccc2OCCOC(=O)c2cccc1n2.

What is the InChIKey of 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione?

The InChIKey is PJNQPPJLDCEFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO8/c33-30-24-6-5-7-25(32-24)31(34)38-19-17-36-27-9-2-4-11-29(27)40-21-23-14-12-22(13-15-23)20-39-28-10-3-1-8-26(28)35-16-18-37-30/h1-15H,16-21H2.

What are the key properties of 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione?

3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione has a molecular weight of 541.56 g/mol, XLogP of 5.02, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10,13,21,24,31-hexaoxa-38-azapentacyclo[31.2.2.115,19.04,9.025,30]octatriaconta-1(36),4,6,8,15(38),16,18,25,27,29,33(37),34-dodecaene-14,20-dione is sourced from PubChem (CID 102050725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).