1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione

C48H39NO4 — CID 167124729

About 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione

1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione (PubChem CID 167124729) has the molecular formula C48H39NO4 and a molecular weight of 693.84 g/mol. Its IUPAC name is 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione.

Molecular Properties

• Compound Name: 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione
• PubChem CID: 167124729
• Molecular Formula: C48H39NO4
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.29
• IUPAC Name: 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione
• SMILES: CC12CCC(C)(CC1)c1cc3c4cc5c6cc7oc8ccccc8c7cc6oc5c5c6cc7c(cc6n(c3cc1C2=O)c45)C(=O)C1(C)CCC7(C)CC1
• InChI: InChI=1S/C48H39NO4/c1-45-9-13-47(3,14-10-45)43(50)30-20-35-25(18-33(30)45)28-17-29-27-23-38-26(24-7-5-6-8-37(24)52-38)22-39(27)53-42(29)40-32-19-34-31(21-36(32)49(35)41(28)40)44(51)48(4)15-11-46(34,2)12-16-48/h5-8,17-23H,9-16H2,1-4H3
• InChIKey: AKSLDLDMCWUSFX-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 64.83 Ų
• H-Bond Acceptors: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione?

The IUPAC name of 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione (CID 167124729) is 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione.

What is the SMILES notation for 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione?

The canonical SMILES for 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione is CC12CCC(C)(CC1)c1cc3c4cc5c6cc7oc8ccccc8c7cc6oc5c5c6cc7c(cc6n(c3cc1C2=O)c45)C(=O)C1(C)CCC7(C)CC1.

What is the InChIKey of 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione?

The InChIKey is AKSLDLDMCWUSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39NO4/c1-45-9-13-47(3,14-10-45)43(50)30-20-35-25(18-33(30)45)28-17-29-27-23-38-26(24-7-5-6-8-37(24)52-38)22-39(27)53-42(29)40-32-19-34-31(21-36(32)49(35)41(28)40)44(51)48(4)15-11-46(34,2)12-16-48/h5-8,17-23H,9-16H2,1-4H3.

What are the key properties of 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione?

1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione has a molecular weight of 693.84 g/mol, XLogP of 12.70, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,27,30,40-tetramethyl-7,17-dioxa-35-azatridecacyclo[38.2.2.227,30.15,35.02,38.04,36.06,21.08,20.010,18.011,16.024,34.026,32.023,45]heptatetraconta-2(38),3,5(45),6(21),8(20),9,11,13,15,18,22,24,26(32),33,36-pentadecaene-31,39-dione is sourced from PubChem (CID 167124729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).