6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione

C38H40N2O8 — CID 11814334

About 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione

6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione (PubChem CID 11814334) has the molecular formula C38H40N2O8 and a molecular weight of 652.74 g/mol. Its IUPAC name is 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione.

Molecular Properties

• Compound Name: 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione
• PubChem CID: 11814334
• Molecular Formula: C38H40N2O8
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.28
• IUPAC Name: 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione
• SMILES: C=C1COc2ccc(C)cc2NC(=O)c2ccc(cc2)OCCOCCOCCOc2ccc(cc2)C(=O)Nc2cc(C)ccc2OC1
• InChI: InChI=1S/C38H40N2O8/c1-26-4-14-35-33(22-26)39-37(41)29-6-10-31(11-7-29)45-20-18-43-16-17-44-19-21-46-32-12-8-30(9-13-32)38(42)40-34-23-27(2)5-15-36(34)48-25-28(3)24-47-35/h4-15,22-23H,3,16-21,24-25H2,1-2H3,(H,39,41)(H,40,42)
• InChIKey: LMFRQNXVCHZMDE-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 113.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione?

The IUPAC name of 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione (CID 11814334) is 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione.

What is the SMILES notation for 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione?

The canonical SMILES for 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione is C=C1COc2ccc(C)cc2NC(=O)c2ccc(cc2)OCCOCCOCCOc2ccc(cc2)C(=O)Nc2cc(C)ccc2OC1.

What is the InChIKey of 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione?

The InChIKey is LMFRQNXVCHZMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O8/c1-26-4-14-35-33(22-26)39-37(41)29-6-10-31(11-7-29)45-20-18-43-16-17-44-19-21-46-32-12-8-30(9-13-32)38(42)40-34-23-27(2)5-15-36(34)48-25-28(3)24-47-35/h4-15,22-23H,3,16-21,24-25H2,1-2H3,(H,39,41)(H,40,42).

What are the key properties of 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione?

6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione has a molecular weight of 652.74 g/mol, XLogP of 6.63, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,18-dimethyl-12-methylidene-10,14,27,30,33,36-hexaoxa-3,21-diazapentacyclo[35.2.2.223,26.04,9.015,20]tritetraconta-1(40),4(9),5,7,15(20),16,18,23,25,37(41),38,42-dodecaene-2,22-dione is sourced from PubChem (CID 11814334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).