17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one

C103H113N23O15S6 — CID 158395352

IUPAC17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one
SMILESCN1CCCCCCOc2cc(ccn2)-c2nc(cs2)C1=O.CN1CCCOc2cnccc2-c2nc(cs2)C1=O.Cn1cc2c(n1)C(=O)NCCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn[nH]c2C(=O)CCCOCCOc2cccc(c2)-c2nc1cs2.O=C1c2csc(n2)-c2ccnc(c2)NCCCCOCC2CCCN12.O=C1c2csc(n2)-c2ccnc(c2)OCCCCOCC2CCCN12
InChIInChI=1S/C19H20N6O2S.C19H18N4O4S.C18H22N4O2S.C18H21N3O3S.C16H19N3O2S.C13H13N3O2S/c1-25-10-14-16(24-25)18(27)21-7-4-2-3-5-13-9-12(6-8-20-13)19-23-15(11-28-19)17(26)22-14;24-16-5-2-6-26-7-8-27-13-4-1-3-12(9-13)19-22-15(11-28-19)18(25)21-14-10-20-23-17(14)16;23-18-15-12-25-17(21-15)13-5-7-20-16(10-13)19-6-1-2-9-24-11-14-4-3-8-22(14)18;22-18-15-12-25-17(20-15)13-5-6-19-16(10-13)24-9-2-1-8-23-11-14-4-3-7-21(14)18;1-19-8-4-2-3-5-9-21-14-10-12(6-7-17-14)15-18-13(11-22-15)16(19)20;1-16-5-2-6-18-11-7-14-4-3-9(11)12-15-10(8-19-12)13(16)17/h6,8-11H,2-5,7H2,1H3,(H,21,27)(H,22,26);1,3-4,9-11H,2,5-8H2,(H,20,23)(H,21,25);5,7,10,12,14H,1-4,6,8-9,11H2,(H,19,20);5-6,10,12,14H,1-4,7-9,11H2;6-7,10-11H,2-5,8-9H2,1H3;3-4,7-8H,2,5-6H2,1H3
InChIKeyGXMCNVRZDNMNDC-UHFFFAOYSA-N
MW2105.58 g/mol
LogP17.12
Rot. Bonds

About 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one

17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one (PubChem CID 158395352) has the molecular formula C103H113N23O15S6 and a molecular weight of 2105.58 g/mol. Its IUPAC name is 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one.

Molecular Properties

Compound Name17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one
PubChem CID158395352
Molecular FormulaC103H113N23O15S6
Molecular Weight2105.58 g/mol
Exact Mass2103.71
IUPAC Name17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one
SMILESCN1CCCCCCOc2cc(ccn2)-c2nc(cs2)C1=O.CN1CCCOc2cnccc2-c2nc(cs2)C1=O.Cn1cc2c(n1)C(=O)NCCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn[nH]c2C(=O)CCCOCCOc2cccc(c2)-c2nc1cs2.O=C1c2csc(n2)-c2ccnc(c2)NCCCCOCC2CCCN12.O=C1c2csc(n2)-c2ccnc(c2)OCCCCOCC2CCCN12
InChIInChI=1S/C19H20N6O2S.C19H18N4O4S.C18H22N4O2S.C18H21N3O3S.C16H19N3O2S.C13H13N3O2S/c1-25-10-14-16(24-25)18(27)21-7-4-2-3-5-13-9-12(6-8-20-13)19-23-15(11-28-19)17(26)22-14;24-16-5-2-6-26-7-8-27-13-4-1-3-12(9-13)19-22-15(11-28-19)18(25)21-14-10-20-23-17(14)16;23-18-15-12-25-17(21-15)13-5-7-20-16(10-13)19-6-1-2-9-24-11-14-4-3-8-22(14)18;22-18-15-12-25-17(20-15)13-5-6-19-16(10-13)24-9-2-1-8-23-11-14-4-3-7-21(14)18;1-19-8-4-2-3-5-9-21-14-10-12(6-7-17-14)15-18-13(11-22-15)16(19)20;1-16-5-2-6-18-11-7-14-4-3-9(11)12-15-10(8-19-12)13(16)17/h6,8-11H,2-5,7H2,1H3,(H,21,27)(H,22,26);1,3-4,9-11H,2,5-8H2,(H,20,23)(H,21,25);5,7,10,12,14H,1-4,6,8-9,11H2,(H,19,20);5-6,10,12,14H,1-4,7-9,11H2;6-7,10-11H,2-5,8-9H2,1H3;3-4,7-8H,2,5-6H2,1H3
InChIKeyGXMCNVRZDNMNDC-UHFFFAOYSA-N
XLogP17.12
TPSA450.54 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002105.58
LogP ≤ 517.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Analyze 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one with MolForge

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Related Compounds

Sniper(abl)-62
CID 138377594
N-[4-[chloro(difluoro)methoxy]phenyl]-6-[3-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[methyl-[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylcarbamoyl]pyrrolidin-1-yl]-5-(1H-pyrazol-5-yl)pyridine-3-carboxamide
CID 145954838
N-[1-[4-[[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)pyridin-4-yl]-1,3-oxazole-4-carboxamide
CID 138726744
N-[1-[4-[[2-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)pyridin-4-yl]-1,3-oxazole-4-carboxamide
CID 138727251
N-[1-[4-[[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)pyridin-4-yl]-1,3-oxazole-4-carboxamide
CID 138727388
N-[1-[4-[[2-[2-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)pyridin-4-yl]-1,3-oxazole-4-carboxamide
CID 138728699
tert-butyl N-[(2S)-1-[[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[[1-[5-[[4-[chloro(difluoro)methoxy]phenyl]carbamoyl]-3-[2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]pyrrolidine-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 140310477
1-benzofuran;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrazin-2-amine;2,3-dimethylpyridine;3,5-dimethylpyridine;N,N-dimethylpyrimidin-2-amine;2,4-dimethyl-1,3-thiazole;2-ethyl-6-methoxypyridine;N-ethyl-N-methyl-1,3-thiazol-2-amine;2-fluoro-3-methylpyridine;2-fluoropyridine;4-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;tris(3-methylpyridine);4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;1-propylpyrazole;1H-pyrido[3,4-b][1,4]thiazine;2-pyrrolidin-1-yl-1,3-thiazole;3-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine
CID 157457452
N-[1-[4-[4-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]butyl]phenyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
CID 158437614
CID 158736564
CID 158736564
N-[1-[4-[[2-[2-[2-[2-[2-[3-[2-[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
CID 159402427
CID 160387927
CID 160387927

Frequently Asked Questions

What is the IUPAC name of 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
The IUPAC name of 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one (CID 158395352) is 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one.
What is the SMILES notation for 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
The canonical SMILES for 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one is CN1CCCCCCOc2cc(ccn2)-c2nc(cs2)C1=O.CN1CCCOc2cnccc2-c2nc(cs2)C1=O.Cn1cc2c(n1)C(=O)NCCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2cn[nH]c2C(=O)CCCOCCOc2cccc(c2)-c2nc1cs2.O=C1c2csc(n2)-c2ccnc(c2)NCCCCOCC2CCCN12.O=C1c2csc(n2)-c2ccnc(c2)OCCCCOCC2CCCN12.
What is the InChIKey of 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
The InChIKey is GXMCNVRZDNMNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S.C19H18N4O4S.C18H22N4O2S.C18H21N3O3S.C16H19N3O2S.C13H13N3O2S/c1-25-10-14-16(24-25)18(27)21-7-4-2-3-5-13-9-12(6-8-20-13)19-23-15(11-28-19)17(26)22-14;24-16-5-2-6-26-7-8-27-13-4-1-3-12(9-13)19-22-15(11-28-19)18(25)21-14-10-20-23-17(14)16;23-18-15-12-25-17(21-15)13-5-7-20-16(10-13)19-6-1-2-9-24-11-14-4-3-8-22(14)18;22-18-15-12-25-17(20-15)13-5-6-19-16(10-13)24-9-2-1-8-23-11-14-4-3-7-21(14)18;1-19-8-4-2-3-5-9-21-14-10-12(6-7-17-14)15-18-13(11-22-15)16(19)20;1-16-5-2-6-18-11-7-14-4-3-9(11)12-15-10(8-19-12)13(16)17/h6,8-11H,2-5,7H2,1H3,(H,21,27)(H,22,26);1,3-4,9-11H,2,5-8H2,(H,20,23)(H,21,25);5,7,10,12,14H,1-4,6,8-9,11H2,(H,19,20);5-6,10,12,14H,1-4,7-9,11H2;6-7,10-11H,2-5,8-9H2,1H3;3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one?
17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one has a molecular weight of 2105.58 g/mol, XLogP of 17.12, 0 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20-dioxa-3-thia-7,10,11,26-tetrazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaene-6,13-dione;13,18-dioxa-3-thia-7,20,24-triazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one;12-methyl-8-oxa-16-thia-5,12,17-triazatricyclo[12.2.1.02,7]heptadeca-1(17),2(7),3,5,14-pentaen-13-one;7-methyl-14-oxa-3-thia-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one;10-methyl-3-thia-7,10,11,14,21,25-hexazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;13-oxa-3-thia-7,18,20,24-tetrazatetracyclo[17.3.1.12,5.07,11]tetracosa-1(23),2(24),4,19,21-pentaen-6-one is sourced from PubChem (CID 158395352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).