8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one

C142H104F2N22O20S5 — CID 157390603

IUPAC8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(F)c(c1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1F)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13.O=C1NCc2cncc(c2)-c2ccnc3ccc(cc23)-c2c[nH]c(=O)c(c2)NS(=O)(=O)c2cccc1c2
InChIInChI=1S/2C29H21FN4O4S.C29H22N4O4S.C28H21N5O4S.C27H19N5O4S/c1-38-29-26-14-20(16-33-29)17-8-9-25-24(13-17)22(10-11-31-25)23-7-3-5-19(27(23)30)15-32-28(35)18-4-2-6-21(12-18)39(36,37)34-26;1-38-29-27-14-20(16-33-29)18-6-8-26-24(13-18)22(9-10-31-26)23-11-17(5-7-25(23)30)15-32-28(35)19-3-2-4-21(12-19)39(36,37)34-27;1-37-29-27-15-22(17-32-29)19-8-9-26-25(14-19)24(10-11-30-26)20-5-2-4-18(12-20)16-31-28(34)21-6-3-7-23(13-21)38(35,36)33-27;1-37-28-26-12-20(16-32-28)18-5-6-25-24(11-18)23(7-8-30-25)21-9-17(13-29-15-21)14-31-27(34)19-3-2-4-22(10-19)38(35,36)33-26;33-26-18-2-1-3-21(9-18)37(35,36)32-25-11-19(15-31-27(25)34)17-4-5-24-23(10-17)22(6-7-29-24)20-8-16(13-30-26)12-28-14-20/h2*2-14,16,34H,15H2,1H3,(H,32,35);2-15,17,33H,16H2,1H3,(H,31,34);2-13,15-16,33H,14H2,1H3,(H,31,34);1-12,14-15,32H,13H2,(H,30,33)(H,31,34)
InChIKeyBLYNVKXTXOJXLJ-UHFFFAOYSA-N
MW2636.86 g/mol
LogP23.44
Rot. Bonds4

About 8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one

8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one (PubChem CID 157390603) has the molecular formula C142H104F2N22O20S5 and a molecular weight of 2636.86 g/mol. Its IUPAC name is 8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one.

Molecular Properties

Compound Name8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
PubChem CID157390603
Molecular FormulaC142H104F2N22O20S5
Molecular Weight2636.86 g/mol
Exact Mass2634.64
IUPAC Name8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(F)c(c1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1F)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13.O=C1NCc2cncc(c2)-c2ccnc3ccc(cc23)-c2c[nH]c(=O)c(c2)NS(=O)(=O)c2cccc1c2
InChIInChI=1S/2C29H21FN4O4S.C29H22N4O4S.C28H21N5O4S.C27H19N5O4S/c1-38-29-26-14-20(16-33-29)17-8-9-25-24(13-17)22(10-11-31-25)23-7-3-5-19(27(23)30)15-32-28(35)18-4-2-6-21(12-18)39(36,37)34-26;1-38-29-27-14-20(16-33-29)18-6-8-26-24(13-18)22(9-10-31-26)23-11-17(5-7-25(23)30)15-32-28(35)19-3-2-4-21(12-19)39(36,37)34-27;1-37-29-27-15-22(17-32-29)19-8-9-26-25(14-19)24(10-11-30-26)20-5-2-4-18(12-20)16-31-28(34)21-6-3-7-23(13-21)38(35,36)33-27;1-37-28-26-12-20(16-32-28)18-5-6-25-24(11-18)23(7-8-30-25)21-9-17(13-29-15-21)14-31-27(34)19-3-2-4-22(10-19)38(35,36)33-26;33-26-18-2-1-3-21(9-18)37(35,36)32-25-11-19(15-31-27(25)34)17-4-5-24-23(10-17)22(6-7-29-24)20-8-16(13-30-26)12-28-14-20/h2*2-14,16,34H,15H2,1H3,(H,32,35);2-15,17,33H,16H2,1H3,(H,31,34);2-13,15-16,33H,14H2,1H3,(H,31,34);1-12,14-15,32H,13H2,(H,30,33)(H,31,34)
InChIKeyBLYNVKXTXOJXLJ-UHFFFAOYSA-N
XLogP23.44
TPSA587.92 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds4
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002636.86
LogP ≤ 523.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Analyze 8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one?
The IUPAC name of 8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one (CID 157390603) is 8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one.
What is the SMILES notation for 8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one?
The canonical SMILES for 8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1ccc(F)c(c1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1F)-c1ccnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2cc13.O=C1NCc2cncc(c2)-c2ccnc3ccc(cc23)-c2c[nH]c(=O)c(c2)NS(=O)(=O)c2cccc1c2.
What is the InChIKey of 8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one?
The InChIKey is BLYNVKXTXOJXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H21FN4O4S.C29H22N4O4S.C28H21N5O4S.C27H19N5O4S/c1-38-29-26-14-20(16-33-29)17-8-9-25-24(13-17)22(10-11-31-25)23-7-3-5-19(27(23)30)15-32-28(35)18-4-2-6-21(12-18)39(36,37)34-26;1-38-29-27-14-20(16-33-29)18-6-8-26-24(13-18)22(9-10-31-26)23-11-17(5-7-25(23)30)15-32-28(35)19-3-2-4-21(12-19)39(36,37)34-27;1-37-29-27-15-22(17-32-29)19-8-9-26-25(14-19)24(10-11-30-26)20-5-2-4-18(12-20)16-31-28(34)21-6-3-7-23(13-21)38(35,36)33-27;1-37-28-26-12-20(16-32-28)18-5-6-25-24(11-18)23(7-8-30-25)21-9-17(13-29-15-21)14-31-27(34)19-3-2-4-22(10-19)38(35,36)33-26;33-26-18-2-1-3-21(9-18)37(35,36)32-25-11-19(15-31-27(25)34)17-4-5-24-23(10-17)22(6-7-29-24)20-8-16(13-30-26)12-28-14-20/h2*2-14,16,34H,15H2,1H3,(H,32,35);2-15,17,33H,16H2,1H3,(H,31,34);2-13,15-16,33H,14H2,1H3,(H,31,34);1-12,14-15,32H,13H2,(H,30,33)(H,31,34).
What are the key properties of 8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one?
8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one has a molecular weight of 2636.86 g/mol, XLogP of 23.44, 4 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2,6(33),9,11,13(32),17(31),18,20,22(30),23,25,27-tridecaene-5,14-dione;20-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;31-fluoro-5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25-pentazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25-tetrazahexacyclo[20.6.2.12,6.19,13.117,21.026,30]tritriaconta-1(29),2(33),3,5,9,11,13(32),17(31),18,20,22(30),23,25,27-tetradecaen-14-one is sourced from PubChem (CID 157390603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).