1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione

C57H41NO3 — CID 164528273

About 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione

1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione (PubChem CID 164528273) has the molecular formula C57H41NO3 and a molecular weight of 787.96 g/mol. Its IUPAC name is 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione.

Molecular Properties

• Compound Name: 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione
• PubChem CID: 164528273
• Molecular Formula: C57H41NO3
• Molecular Weight: 787.96 g/mol
• Exact Mass: 787.31
• IUPAC Name: 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione
• SMILES: CC12CCC(C)(CC1)c1cc3c4c(-c5ccccc5)c5oc6ccccc6c5c5c6cc7c(cc6n(c3cc1C2=O)c45)C(=O)C1(C)c2ccccc2C2(C)c3ccccc3C712
• InChI: InChI=1S/C57H41NO3/c1-53-22-24-54(2,25-23-53)51(59)32-28-42-34(26-40(32)53)46-45(30-14-6-5-7-15-30)50-48(31-16-8-13-21-44(31)61-50)47-35-27-41-33(29-43(35)58(42)49(46)47)52(60)56(4)37-18-10-9-17-36(37)55(3)38-19-11-12-20-39(38)57(41,55)56/h5-21,26-29H,22-25H2,1-4H3
• InChIKey: PRRNEQKMHRYBHN-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 51.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.96
LogP ≤ 5	13.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione?

The IUPAC name of 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione (CID 164528273) is 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione.

What is the SMILES notation for 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione?

The canonical SMILES for 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione is CC12CCC(C)(CC1)c1cc3c4c(-c5ccccc5)c5oc6ccccc6c5c5c6cc7c(cc6n(c3cc1C2=O)c45)C(=O)C1(C)c2ccccc2C2(C)c3ccccc3C712.

What is the InChIKey of 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione?

The InChIKey is PRRNEQKMHRYBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41NO3/c1-53-22-24-54(2,25-23-53)51(59)32-28-42-34(26-40(32)53)46-45(30-14-6-5-7-15-30)50-48(31-16-8-13-21-44(31)61-50)47-35-27-41-33(29-43(35)58(42)49(46)47)52(60)56(4)37-18-10-9-17-36(37)55(3)38-19-11-12-20-39(38)57(41,55)56/h5-21,26-29H,22-25H2,1-4H3.

What are the key properties of 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione?

1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione has a molecular weight of 787.96 g/mol, XLogP of 13.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,27,34,44-tetramethyl-6-phenyl-8-oxa-39-azatetradecacyclo[42.2.2.15,16.02,42.04,40.07,15.09,14.017,38.019,36.020,27.020,34.021,26.028,33.039,49]nonatetraconta-2(42),3,5(49),6,9,11,13,15,17,19(36),21,23,25,28,30,32,37,40-octadecaene-35,43-dione is sourced from PubChem (CID 164528273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).