5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione

C34H27NO3 — CID 169078168

IUPAC5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione
SMILESCC(C)(C)c1cc2c(=O)c3cc4c5ccccc5oc4c4c(=O)c5cc(C(C)(C)C)cc6c(c1)c2n(c56)c34
InChIInChI=1S/C34H27NO3/c1-33(2,3)16-11-19-20-12-17(34(4,5)6)14-23-28(20)35-27(19)22(13-16)30(36)24-15-21-18-9-7-8-10-25(18)38-32(21)26(29(24)35)31(23)37/h7-15H,1-6H3
InChIKeyXCEZDCPXOYQVMM-UHFFFAOYSA-N
MW497.59 g/mol
LogP8.08
Rot. Bonds

About 5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione

5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione (PubChem CID 169078168) has the molecular formula C34H27NO3 and a molecular weight of 497.59 g/mol. Its IUPAC name is 5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione.

Molecular Properties

Compound Name5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione
PubChem CID169078168
Molecular FormulaC34H27NO3
Molecular Weight497.59 g/mol
Exact Mass497.20
IUPAC Name5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione
SMILESCC(C)(C)c1cc2c(=O)c3cc4c5ccccc5oc4c4c(=O)c5cc(C(C)(C)C)cc6c(c1)c2n(c56)c34
InChIInChI=1S/C34H27NO3/c1-33(2,3)16-11-19-20-12-17(34(4,5)6)14-23-28(20)35-27(19)22(13-16)30(36)24-15-21-18-9-7-8-10-25(18)38-32(21)26(29(24)35)31(23)37/h7-15H,1-6H3
InChIKeyXCEZDCPXOYQVMM-UHFFFAOYSA-N
XLogP8.08
TPSA51.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione with MolForge

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Related Compounds

5-tert-butyl-18,24-dioxa-1-azadecacyclo[18.14.1.02,7.03,33.09,35.011,19.012,17.022,34.023,31.025,30]pentatriaconta-2,4,6,9(35),10,12,14,16,19,22,25,27,29,31,33-pentadecaene-8,21-dione
CID 169078196
24-tert-butyl-19-pyridin-2-yl-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
CID 168771836
14,36-ditert-butyl-45,48-diazatridecacyclo[32.10.2.25,12.02,26.04,24.06,11.017,22.027,45.028,33.038,46.039,44.016,47.023,48]octatetraconta-1,4,6,8,10,12,14,16(47),17,19,21,23,26,28,30,32,34(46),35,37,39,41,43-docosaene-3,25-dione
CID 132564351
18,24-ditert-butyl-21,21-dimethyl-5-phenyl-1,5-diazaoctacyclo[14.11.1.13,26.02,14.04,12.06,11.020,28.022,27]nonacosa-2(14),3,6,8,10,12,16(28),17,19,22,24,26-dodecaene-15,29-dione
CID 169078210
9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene
CID 177285953
4,15,27,38-tetraoxatridecacyclo[23.21.1.12,13.03,11.05,10.014,22.016,21.026,34.028,33.036,47.037,45.039,44.024,48]octatetraconta-1(47),2,5,7,9,11,13,16,18,20,22,24(48),25,28,30,32,34,36,39,41,43,45-docosaene
CID 90365819
1-(3,6-ditert-butylcarbazol-9-yl)chromeno[3,2-b]xanthene-12,14-dione
CID 164765359
6,11,32-tris(3,5-ditert-butylphenyl)-22-oxa-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaene
CID 177285843
4,23-dioxa-1,20-diazaundecacyclo[19.17.1.12,13.03,11.05,10.014,19.022,30.024,29.032,39.033,38.020,40]tetraconta-2(40),3(11),5,7,9,12,14,16,18,21(39),22(30),24,26,28,31,33,35,37-octadecaene
CID 171595148
CID 164803260
CID 164803260
4-methyl-2-(2-phenylpropan-2-yl)xanthen-9-one
CID 22107230
17-(4-tert-butyl-2,6-dimethylphenyl)-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene;17-(3,5-ditert-butylphenyl)-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene;17-(2,6-dimethyl-4-propan-2-ylphenyl)-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene;17-(2,4,6-trimethylphenyl)-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene
CID 159493895

Frequently Asked Questions

What is the IUPAC name of 5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione?
The IUPAC name of 5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione (CID 169078168) is 5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione.
What is the SMILES notation for 5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione?
The canonical SMILES for 5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione is CC(C)(C)c1cc2c(=O)c3cc4c5ccccc5oc4c4c(=O)c5cc(C(C)(C)C)cc6c(c1)c2n(c56)c34.
What is the InChIKey of 5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione?
The InChIKey is XCEZDCPXOYQVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO3/c1-33(2,3)16-11-19-20-12-17(34(4,5)6)14-23-28(20)35-27(19)22(13-16)30(36)24-15-21-18-9-7-8-10-25(18)38-32(21)26(29(24)35)31(23)37/h7-15H,1-6H3.
What are the key properties of 5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione?
5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione has a molecular weight of 497.59 g/mol, XLogP of 8.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-ditert-butyl-19-oxa-9-azaoctacyclo[15.10.1.03,8.07,11.09,28.010,15.018,26.020,25]octacosa-1(28),3,5,7,10,12,14,17,20,22,24,26-dodecaene-2,16-dione is sourced from PubChem (CID 169078168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).