22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone

C48H42N6O6 — CID 10930801

IUPAC22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone
SMILESO=C1CCCCOc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCCCCC(=O)Nc2cccc(n2)NC(=O)c2cccc(c2)C(=O)Nc2cccc(n2)N1
InChIInChI=1S/C48H42N6O6/c55-43-22-5-7-28-59-37-26-24-31-12-1-3-16-35(31)45(37)46-36-17-4-2-13-32(36)25-27-38(46)60-29-8-6-23-44(56)52-40-19-11-21-42(50-40)54-48(58)34-15-9-14-33(30-34)47(57)53-41-20-10-18-39(49-41)51-43/h1-4,9-21,24-27,30H,5-8,22-23,28-29H2,(H2,49,51,53,55,57)(H2,50,52,54,56,58)
InChIKeyCJABYDJNSYRTJM-UHFFFAOYSA-N
MW798.90 g/mol
LogP9.64
Rot. Bonds

About 22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone

22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone (PubChem CID 10930801) has the molecular formula C48H42N6O6 and a molecular weight of 798.90 g/mol. Its IUPAC name is 22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone.

Molecular Properties

Compound Name22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone
PubChem CID10930801
Molecular FormulaC48H42N6O6
Molecular Weight798.90 g/mol
Exact Mass798.32
IUPAC Name22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone
SMILESO=C1CCCCOc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCCCCC(=O)Nc2cccc(n2)NC(=O)c2cccc(c2)C(=O)Nc2cccc(n2)N1
InChIInChI=1S/C48H42N6O6/c55-43-22-5-7-28-59-37-26-24-31-12-1-3-16-35(31)45(37)46-36-17-4-2-13-32(36)25-27-38(46)60-29-8-6-23-44(56)52-40-19-11-21-42(50-40)54-48(58)34-15-9-14-33(30-34)47(57)53-41-20-10-18-39(49-41)51-43/h1-4,9-21,24-27,30H,5-8,22-23,28-29H2,(H2,49,51,53,55,57)(H2,50,52,54,56,58)
InChIKeyCJABYDJNSYRTJM-UHFFFAOYSA-N
XLogP9.64
TPSA160.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.90
LogP ≤ 59.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone with MolForge

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Related Compounds

19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-3,9,17,42-tetrone
CID 102520400
3,3,9,9-tetraoxo-19,40-dioxa-3λ6,9λ6-dithia-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-17,42-dione
CID 102197712
10-iodo-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene
CID 170897008
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
6,27-dioxa-3,30-diazahexacyclo[30.3.1.07,16.010,15.017,26.018,23]hexatriaconta-1(36),7(16),8,10,12,14,17(26),18,20,22,24,32,34-tridecaene
CID 102160077
12,18,21,24,30-pentaoxa-15,27-diazapentacyclo[29.8.0.02,11.03,8.034,39]nonatriaconta-1(31),2(11),3,5,7,9,32,34,36,38-decaene-14,28-dione
CID 132537273
tert-butyl 3,5-bis[(6-amino-2-pyridinyl)carbamoyl]benzoate;tert-butyl 3,9,17,42-tetraoxo-19,40-dioxa-2,10,16,43,48,49-hexazaoctacyclo[42.3.1.14,8.111,15.020,29.023,28.030,39.031,36]pentaconta-1(47),4(50),5,7,11,13,15(49),20(29),21,23,25,27,30(39),31,33,35,37,44(48),45-nonadecaene-6-carboxylate;2-[1-[2-(2-chloro-2-oxoethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyacetyl chloride;5-[(2-methylpropan-2-yl)oxycarbonyl]benzene-1,3-dicarboxylic acid
CID 159937972
13-[[19-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yloxy)-4,18-diphenyl-8,14-dioxatricyclo[13.4.0.02,7]nonadeca-1(15),2(7),3,5,16,18-hexaen-3-yl]oxy]-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 20606120
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961
ethane;15-oxa-10-azapentacyclo[14.8.0.02,10.04,9.019,24]tetracosa-1(16),2,4,6,8,17,19,21,23-nonaene
CID 145398962
CID 89119170
CID 89119170
6,15,21,30-tetraoxaheptacyclo[14.14.10.632,39.05,31.020,40.033,38.041,46]hexatetraconta-1(31),2,4,16,18,20(40),32,34,36,38,41,43,45-tridecaene
CID 71614401

Frequently Asked Questions

What is the IUPAC name of 22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone?
The IUPAC name of 22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone (CID 10930801) is 22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone.
What is the SMILES notation for 22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone?
The canonical SMILES for 22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone is O=C1CCCCOc2ccc3ccccc3c2-c2c(ccc3ccccc23)OCCCCC(=O)Nc2cccc(n2)NC(=O)c2cccc(c2)C(=O)Nc2cccc(n2)N1.
What is the InChIKey of 22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone?
The InChIKey is CJABYDJNSYRTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N6O6/c55-43-22-5-7-28-59-37-26-24-31-12-1-3-16-35(31)45(37)46-36-17-4-2-13-32(36)25-27-38(46)60-29-8-6-23-44(56)52-40-19-11-21-42(50-40)54-48(58)34-15-9-14-33(30-34)47(57)53-41-20-10-18-39(49-41)51-43/h1-4,9-21,24-27,30H,5-8,22-23,28-29H2,(H2,49,51,53,55,57)(H2,50,52,54,56,58).
What are the key properties of 22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone?
22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone has a molecular weight of 798.90 g/mol, XLogP of 9.64, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 22,43-dioxa-2,10,16,49,54,55-hexazaoctacyclo[48.3.1.14,8.111,15.023,32.026,31.033,42.034,39]hexapentaconta-1(53),4(56),5,7,11,13,15(55),23(32),24,26,28,30,33(42),34,36,38,40,50(54),51-nonadecaene-3,9,17,48-tetrone is sourced from PubChem (CID 10930801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).