1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one

C46H42N2O2 — CID 167125497

IUPAC1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one
SMILESCC(C)C12CCC(C)(CC1)c1cc3c4c5oc6cc7ccccc7cc6c5cc5c6c7c(ncc6n(c3cc1C2=O)c54)C1(C)CCC7(C)CC1
InChIInChI=1S/C46H42N2O2/c1-24(2)46-16-14-43(3,15-17-46)32-21-30-33(22-29(32)42(46)49)48-34-23-47-41-38(44(4)10-12-45(41,5)13-11-44)36(34)31-20-28-27-18-25-8-6-7-9-26(25)19-35(27)50-40(28)37(30)39(31)48/h6-9,18-24H,10-17H2,1-5H3
InChIKeyIQOLQAKDSDXPMD-UHFFFAOYSA-N
MW654.85 g/mol
LogP12.06
Rot. Bonds1

About 1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one

1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one (PubChem CID 167125497) has the molecular formula C46H42N2O2 and a molecular weight of 654.85 g/mol. Its IUPAC name is 1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one.

Molecular Properties

Compound Name1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one
PubChem CID167125497
Molecular FormulaC46H42N2O2
Molecular Weight654.85 g/mol
Exact Mass654.32
IUPAC Name1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one
SMILESCC(C)C12CCC(C)(CC1)c1cc3c4c5oc6cc7ccccc7cc6c5cc5c6c7c(ncc6n(c3cc1C2=O)c54)C1(C)CCC7(C)CC1
InChIInChI=1S/C46H42N2O2/c1-24(2)46-16-14-43(3,15-17-46)32-21-30-33(22-29(32)42(46)49)48-34-23-47-41-38(44(4)10-12-45(41,5)13-11-44)36(34)31-20-28-27-18-25-8-6-7-9-26(25)19-35(27)50-40(28)37(30)39(31)48/h6-9,18-24H,10-17H2,1-5H3
InChIKeyIQOLQAKDSDXPMD-UHFFFAOYSA-N
XLogP12.06
TPSA47.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one with MolForge

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Related Compounds

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
1,18,18,20,20,36-hexamethyl-7,25-bis[tri(propan-2-yl)silyl]-13,16,31-triazadodecacyclo[34.2.2.15,9.113,23.02,34.04,32.010,30.012,28.014,22.017,21.027,41.031,42]dotetraconta-2(34),3,5(42),6,8,10(30),11,14,16,21,23,25,27(41),28,32-pentadecaen-35-one
CID 176762959
1,6,6,11,14,24,27,38,41,51-decamethyl-16,19,22,43,46,49-hexazanonadecacyclo[49.2.2.211,14.224,27.238,41.14,46.18,30.02,50.03,47.05,33.07,32.09,18.010,15.020,29.023,28.036,45.037,42.019,59.035,56]trihexaconta-2,4(56),5(33),7(32),8(59),9,15,17,20,22,28,30,34,36,42,44,47,49-octadecaene
CID 171402664
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
1,11,18,28-tetramethyl-6-naphtho[2,3-b][1]benzofuran-6-yl-20,23,26-triazatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2,4(41),5,7,9,12,14,16,19,21,24,26,29,31,33,35,37,39,42,44,46-henicosaene
CID 171402930
6,9,19,22-tetramethyl-14-azadodecacyclo[28.6.2.26,9.219,22.12,26.03,13.05,11.015,25.017,23.027,37.034,38.014,39]tritetraconta-1,3,5(11),12,15,17(23),24,26(39),27(37),30,32,34(38)-dodecaene-10,18-dione
CID 164528369
7,27-bis(3-ethylpentan-3-yl)-18,38-dimethyl-1,21-di(propan-2-yl)-13,33-diazatridecacyclo[36.2.2.218,21.15,33.113,25.02,36.04,34.010,32.012,30.014,24.016,22.09,43.029,44]hexatetraconta-2(36),3,5(43),6,8,10,12(30),14,16(22),23,25(44),26,28,31,34-pentadecaene-17,37-dione
CID 176762907
29,29-dimethyl-3-oxa-19-azanonacyclo[17.13.1.02,10.04,9.012,33.013,18.020,32.022,30.023,28]tritriaconta-1(33),2(10),4,6,8,11,13,15,17,20,22(30),23,25,27,31-pentadecaene
CID 146376220
18,37-ditert-butyl-10,13,29,32-tetramethyl-5,8,24,27-tetrazatridecacyclo[22.14.1.15,16.110,13.129,32.02,23.04,21.06,15.09,14.025,34.028,33.035,39.020,41]dotetraconta-1(39),2,4(21),6,8,14,16,18,20(41),22,25,27,33,35,37-pentadecaene
CID 169156465
7,14-ditert-butyl-1,20,23,38-tetramethyl-28,33-diazatridecacyclo[36.2.2.220,23.15,33.112,28.02,36.04,34.010,32.011,29.017,27.019,25.09,43.016,44]hexatetraconta-2(36),3,5(43),6,8,10(32),11(29),12,14,16(44),17,19(25),26,30,34-pentadecaene-24,37-dione
CID 169156688
1,11,25,35-tetramethyl-6-naphtho[2,3-b][1]benzofuran-6-yl-27,30,33-triazatetradecacyclo[33.6.6.14,8.02,34.03,31.09,29.010,26.011,18.012,17.018,25.019,24.036,41.042,47.030,48]octatetraconta-2,4(48),5,7,9,12,14,16,19,21,23,26,28,31,33,36,38,40,42,44,46-henicosaene
CID 164528228
1,18,18,19,19,36-hexamethyl-11-phenyl-13,31-diazadodecacyclo[34.2.2.15,9.113,23.02,34.04,32.010,30.012,28.014,22.016,20.027,41.031,42]dotetraconta-2(34),3,5(42),6,8,10(30),11,14,16(20),21,23(41),24,26,28,32-pentadecaene-17,35-dione
CID 169156685

Frequently Asked Questions

What is the IUPAC name of 1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one?
The IUPAC name of 1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one (CID 167125497) is 1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one.
What is the SMILES notation for 1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one?
The canonical SMILES for 1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one is CC(C)C12CCC(C)(CC1)c1cc3c4c5oc6cc7ccccc7cc6c5cc5c6c7c(ncc6n(c3cc1C2=O)c54)C1(C)CCC7(C)CC1.
What is the InChIKey of 1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one?
The InChIKey is IQOLQAKDSDXPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N2O2/c1-24(2)46-16-14-43(3,15-17-46)32-21-30-33(22-29(32)42(46)49)48-34-23-47-41-38(44(4)10-12-45(41,5)13-11-44)36(34)31-20-28-27-18-25-8-6-7-9-26(25)19-35(27)50-40(28)37(30)39(31)48/h6-9,18-24H,10-17H2,1-5H3.
What are the key properties of 1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one?
1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one has a molecular weight of 654.85 g/mol, XLogP of 12.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,23,36-trimethyl-26-propan-2-yl-17-oxa-31,34-diazadodecacyclo[34.2.2.223,26.14,31.02,35.03,32.06,18.07,16.09,14.020,30.022,28.019,41]tritetraconta-2,4(41),5,7,9,11,13,15,18,20,22(28),29,32,34-tetradecaen-27-one is sourced from PubChem (CID 167125497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).