18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione

C121H117N29O21S6 — CID 160751891

IUPAC18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
SMILESCn1cc2c(n1)C(=O)NCCCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2ccccc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cccnc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cccnc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCNc2cc(ccn2)-c2nc1cs2.O=C1Nc2cnccc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C22H25N7O3S.C21H19N3O4S.3C20H18N4O4S.C18H19N7O2S/c30-20-17-13-33-22(27-17)14-3-8-24-18(11-14)23-6-1-2-7-25-21(31)19-16(26-20)12-29(28-19)15-4-9-32-10-5-15;25-18-6-3-9-27-10-11-28-19-12-14(7-8-22-19)21-24-17(13-29-21)20(26)23-16-5-2-1-4-15(16)18;2*25-16-4-2-8-27-9-10-28-17-11-13(5-7-21-17)20-24-15(12-29-20)19(26)23-14-3-1-6-22-18(14)16;25-17-2-1-7-27-8-9-28-18-10-13(3-6-22-18)20-24-16(12-29-20)19(26)23-15-11-21-5-4-14(15)17;1-25-9-12-15(24-25)17(27)21-6-3-2-5-19-14-8-11(4-7-20-14)18-23-13(10-28-18)16(26)22-12/h3,8,11-13,15H,1-2,4-7,9-10H2,(H,23,24)(H,25,31)(H,26,30);1-2,4-5,7-8,12-13H,3,6,9-11H2,(H,23,26);2*1,3,5-7,11-12H,2,4,8-10H2,(H,23,26);3-6,10-12H,1-2,7-9H2,(H,23,26);4,7-10H,2-3,5-6H2,1H3,(H,19,20)(H,21,27)(H,22,26)
InChIKeyRWXYCDXACHULQD-UHFFFAOYSA-N
MW2505.85 g/mol
LogP18.57
Rot. Bonds1

About 18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione

18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (PubChem CID 160751891) has the molecular formula C121H117N29O21S6 and a molecular weight of 2505.85 g/mol. Its IUPAC name is 18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione.

Molecular Properties

Compound Name18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
PubChem CID160751891
Molecular FormulaC121H117N29O21S6
Molecular Weight2505.85 g/mol
Exact Mass2503.73
IUPAC Name18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione
SMILESCn1cc2c(n1)C(=O)NCCCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2ccccc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cccnc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cccnc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCNc2cc(ccn2)-c2nc1cs2.O=C1Nc2cnccc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C22H25N7O3S.C21H19N3O4S.3C20H18N4O4S.C18H19N7O2S/c30-20-17-13-33-22(27-17)14-3-8-24-18(11-14)23-6-1-2-7-25-21(31)19-16(26-20)12-29(28-19)15-4-9-32-10-5-15;25-18-6-3-9-27-10-11-28-19-12-14(7-8-22-19)21-24-17(13-29-21)20(26)23-16-5-2-1-4-15(16)18;2*25-16-4-2-8-27-9-10-28-17-11-13(5-7-21-17)20-24-15(12-29-20)19(26)23-14-3-1-6-22-18(14)16;25-17-2-1-7-27-8-9-28-18-10-13(3-6-22-18)20-24-16(12-29-20)19(26)23-15-11-21-5-4-14(15)17;1-25-9-12-15(24-25)17(27)21-6-3-2-5-19-14-8-11(4-7-20-14)18-23-13(10-28-18)16(26)22-12/h3,8,11-13,15H,1-2,4-7,9-10H2,(H,23,24)(H,25,31)(H,26,30);1-2,4-5,7-8,12-13H,3,6,9-11H2,(H,23,26);2*1,3,5-7,11-12H,2,4,8-10H2,(H,23,26);3-6,10-12H,1-2,7-9H2,(H,23,26);4,7-10H,2-3,5-6H2,1H3,(H,19,20)(H,21,27)(H,22,26)
InChIKeyRWXYCDXACHULQD-UHFFFAOYSA-N
XLogP18.57
TPSA637.20 Ų
H-Bond Donors10
H-Bond Acceptors48
Rotatable Bonds1
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002505.85
LogP ≤ 518.57
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1048

Analyze 18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione with MolForge

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Related Compounds

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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
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CID 158736564
CID 158736564
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tert-butyl 4-[2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8(12),9,21,23-heptaen-11-yl)ethyl]piperidine-1-carboxylate;tert-butyl 4-[(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)methyl]piperidine-1-carboxylate;2-(6,13-dioxo-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-10-yl)-N-methylacetamide;10-[(1-methylpiperidin-4-yl)methyl]-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione;10-(piperidin-4-ylmethyl)-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
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2-[4-[3-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[4-[4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[4-[3-methoxy-4-(2-methoxyethoxy)phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
CID 157750103
2-[5-(2-aminoethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[5-(2-methoxyethoxy)-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(6-methoxy-1-oxo-3H-pyrrolo[3,4-c]pyridin-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[2-(4-methoxyphenyl)-5-oxopyrrolidin-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-[5-[2-(methylamino)ethoxy]-3-oxo-1H-isoindol-2-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide;2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 157754733

Frequently Asked Questions

What is the IUPAC name of 18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The IUPAC name of 18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione (CID 160751891) is 18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione.
What is the SMILES notation for 18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The canonical SMILES for 18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione is Cn1cc2c(n1)C(=O)NCCCCNc1cc(ccn1)-c1nc(cs1)C(=O)N2.O=C1Nc2ccccc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cccnc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cccnc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCCNc2cc(ccn2)-c2nc1cs2.O=C1Nc2cnccc2C(=O)CCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
The InChIKey is RWXYCDXACHULQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S.C21H19N3O4S.3C20H18N4O4S.C18H19N7O2S/c30-20-17-13-33-22(27-17)14-3-8-24-18(11-14)23-6-1-2-7-25-21(31)19-16(26-20)12-29(28-19)15-4-9-32-10-5-15;25-18-6-3-9-27-10-11-28-19-12-14(7-8-22-19)21-24-17(13-29-21)20(26)23-16-5-2-1-4-15(16)18;2*25-16-4-2-8-27-9-10-28-17-11-13(5-7-21-17)20-24-15(12-29-20)19(26)23-14-3-1-6-22-18(14)16;25-17-2-1-7-27-8-9-28-18-10-13(3-6-22-18)20-24-16(12-29-20)19(26)23-15-11-21-5-4-14(15)17;1-25-9-12-15(24-25)17(27)21-6-3-2-5-19-14-8-11(4-7-20-14)18-23-13(10-28-18)16(26)22-12/h3,8,11-13,15H,1-2,4-7,9-10H2,(H,23,24)(H,25,31)(H,26,30);1-2,4-5,7-8,12-13H,3,6,9-11H2,(H,23,26);2*1,3,5-7,11-12H,2,4,8-10H2,(H,23,26);3-6,10-12H,1-2,7-9H2,(H,23,26);4,7-10H,2-3,5-6H2,1H3,(H,19,20)(H,21,27)(H,22,26).
What are the key properties of 18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione?
18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione has a molecular weight of 2505.85 g/mol, XLogP of 18.57, 1 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 18,21-dioxa-3-thia-7,10,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione;bis(18,21-dioxa-3-thia-7,12,23,27-tetrazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione);18,21-dioxa-3-thia-7,23,27-triazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8,10,12,22,24-octaene-6,14-dione;10-methyl-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione;10-(oxan-4-yl)-3-thia-7,10,11,14,19,21,25-heptazatetracyclo[18.3.1.12,5.08,12]pentacosa-1(24),2(25),4,8,11,20,22-heptaene-6,13-dione is sourced from PubChem (CID 160751891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).