18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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

C133H109N31O20S5 — CID 158104185

IUPAC18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2cn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2nc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2nc13
InChIInChI=1S/C28H21N5O4S.C27H26N6O4S.C27H20N6O4S.C26H21N7O4S.C25H21N7O4S/c1-37-28-25-14-20(16-31-28)23-8-9-24-26(32-23)22(10-11-29-24)18-5-2-4-17(12-18)15-30-27(34)19-6-3-7-21(13-19)38(35,36)33-25;1-37-27-24-13-20(15-29-27)18-5-6-23-22(12-18)25(31-16-30-23)33-9-7-17(8-10-33)14-28-26(34)19-3-2-4-21(11-19)38(35,36)32-24;1-37-27-24-11-19(15-31-27)22-5-6-23-25(32-22)21(7-8-29-23)18-9-16(12-28-14-18)13-30-26(34)17-3-2-4-20(10-17)38(35,36)33-24;1-37-26-23-11-18(12-28-26)16-5-6-22-21(10-16)24(30-15-29-22)19-13-31-33(14-19)8-7-27-25(34)17-3-2-4-20(9-17)38(35,36)32-23;1-36-25-21-10-18(11-28-25)17-5-6-23-27-13-22(32(23)15-17)19-12-29-31(14-19)8-7-26-24(33)16-3-2-4-20(9-16)37(34,35)30-21/h2-14,16,33H,15H2,1H3,(H,30,34);2-6,11-13,15-17,32H,7-10,14H2,1H3,(H,28,34);2-12,14-15,33H,13H2,1H3,(H,30,34);2-6,9-15,32H,7-8H2,1H3,(H,27,34);2-6,9-15,30H,7-8H2,1H3,(H,26,33)
InChIKeyFPQBXZFYARQPIZ-UHFFFAOYSA-N
MW2621.87 g/mol
LogP17.60
Rot. Bonds5

About 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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

18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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 (PubChem CID 158104185) has the molecular formula C133H109N31O20S5 and a molecular weight of 2621.87 g/mol. Its IUPAC name is 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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.

Molecular Properties

Compound Name18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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
PubChem CID158104185
Molecular FormulaC133H109N31O20S5
Molecular Weight2621.87 g/mol
Exact Mass2619.71
IUPAC Name18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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
SMILESCOc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2cn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2nc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2nc13
InChIInChI=1S/C28H21N5O4S.C27H26N6O4S.C27H20N6O4S.C26H21N7O4S.C25H21N7O4S/c1-37-28-25-14-20(16-31-28)23-8-9-24-26(32-23)22(10-11-29-24)18-5-2-4-17(12-18)15-30-27(34)19-6-3-7-21(13-19)38(35,36)33-25;1-37-27-24-13-20(15-29-27)18-5-6-23-22(12-18)25(31-16-30-23)33-9-7-17(8-10-33)14-28-26(34)19-3-2-4-21(11-19)38(35,36)32-24;1-37-27-24-11-19(15-31-27)22-5-6-23-25(32-22)21(7-8-29-23)18-9-16(12-28-14-18)13-30-26(34)17-3-2-4-20(10-17)38(35,36)33-24;1-37-26-23-11-18(12-28-26)16-5-6-22-21(10-16)24(30-15-29-22)19-13-31-33(14-19)8-7-27-25(34)17-3-2-4-20(9-17)38(35,36)32-23;1-36-25-21-10-18(11-28-25)17-5-6-23-27-13-22(32(23)15-17)19-12-29-31(14-19)8-7-26-24(33)16-3-2-4-20(9-16)37(34,35)30-21/h2-14,16,33H,15H2,1H3,(H,30,34);2-6,11-13,15-17,32H,7-10,14H2,1H3,(H,28,34);2-12,14-15,33H,13H2,1H3,(H,30,34);2-6,9-15,32H,7-8H2,1H3,(H,27,34);2-6,9-15,30H,7-8H2,1H3,(H,26,33)
InChIKeyFPQBXZFYARQPIZ-UHFFFAOYSA-N
XLogP17.60
TPSA659.14 Ų
H-Bond Donors10
H-Bond Acceptors41
Rotatable Bonds5
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002621.87
LogP ≤ 517.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1041

Analyze 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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?
The IUPAC name of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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 (CID 158104185) is 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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.
What is the SMILES notation for 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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?
The canonical SMILES for 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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 is COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCC1CCN(CC1)c1ncnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1cnc3ccc-2cn13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCCn1cc(cn1)-c1ncnc3ccc-2cc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cccc(c1)-c1ccnc3ccc-2nc13.COc1ncc2cc1NS(=O)(=O)c1cccc(c1)C(=O)NCc1cncc(c1)-c1ccnc3ccc-2nc13.
What is the InChIKey of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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?
The InChIKey is FPQBXZFYARQPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4S.C27H26N6O4S.C27H20N6O4S.C26H21N7O4S.C25H21N7O4S/c1-37-28-25-14-20(16-31-28)23-8-9-24-26(32-23)22(10-11-29-24)18-5-2-4-17(12-18)15-30-27(34)19-6-3-7-21(13-19)38(35,36)33-25;1-37-27-24-13-20(15-29-27)18-5-6-23-22(12-18)25(31-16-30-23)33-9-7-17(8-10-33)14-28-26(34)19-3-2-4-21(11-19)38(35,36)32-24;1-37-27-24-11-19(15-31-27)22-5-6-23-25(32-22)21(7-8-29-23)18-9-16(12-28-14-18)13-30-26(34)17-3-2-4-20(10-17)38(35,36)33-24;1-37-26-23-11-18(12-28-26)16-5-6-22-21(10-16)24(30-15-29-22)19-13-31-33(14-19)8-7-27-25(34)17-3-2-4-20(9-17)38(35,36)32-23;1-36-25-21-10-18(11-28-25)17-5-6-23-27-13-22(32(23)15-17)19-12-29-31(14-19)8-7-26-24(33)16-3-2-4-20(9-16)37(34,35)30-21/h2-14,16,33H,15H2,1H3,(H,30,34);2-6,11-13,15-17,32H,7-10,14H2,1H3,(H,28,34);2-12,14-15,33H,13H2,1H3,(H,30,34);2-6,9-15,32H,7-8H2,1H3,(H,27,34);2-6,9-15,30H,7-8H2,1H3,(H,26,33).
What are the key properties of 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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?
18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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 has a molecular weight of 2621.87 g/mol, XLogP of 17.60, 5 rotatable bonds, 10 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.5.2.12,5.110,14.117,21.025,28]dotriaconta-1(27),2(32),3,10(31),11,13,17,19,21(30),22(29),23,25-dodecaen-9-one;18-methoxy-15,15-dioxo-15λ6-thia-4,5,8,16,19,26,28-heptazahexacyclo[20.6.2.12,5.110,14.117,21.025,29]tritriaconta-1(28),2(33),3,10(32),11,13,17,19,21(31),22(30),23,25(29),26-tridecaen-9-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,19,25,29-hexazahexacyclo[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;17-methoxy-14,14-dioxo-14λ6-thia-2,7,15,18,25,27-hexazahexacyclo[19.6.2.22,5.19,13.116,20.024,28]tritriaconta-1(27),9(31),10,12,16,18,20(30),21(29),22,24(28),25-undecaen-8-one;5-methoxy-8,8-dioxo-8λ6-thia-4,7,15,25,29-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 is sourced from PubChem (CID 158104185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).