(8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene

C121H124F10N36O15 — CID 161482061

IUPAC(8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene
SMILESC=C1NCC(F)(F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NCC(O)(O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@@H](F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@H](F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](CO)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ncc(F)cc2[C@@H](C)N2c3nc4c1cnn4cc3OC[C@H]2C
InChIInChI=1S/C21H23FN6O2.C20H19F3N6O2.2C20H20F2N6O2.C20H21FN6O4.C20H21FN6O3/c1-11-9-30-21-16(5-15(22)6-23-21)14(4)28-12(2)10-29-18-8-27-19(26-20(18)28)17(7-24-27)13(3)25-11;1-11-8-30-16-7-29-17-15(5-26-29)12(2)25-9-20(22,23)10-31-19-13(3-14(21)4-24-19)6-28(11)18(16)27-17;2*1-11-9-29-17-8-28-18-16(6-25-28)12(2)23-5-15(22)10-30-20-13(3-14(21)4-24-20)7-27(11)19(17)26-18;1-11-8-30-16-7-27-17-15(5-24-27)12(2)23-9-20(28,29)10-31-19-13(3-14(21)4-22-19)6-26(11)18(16)25-17;1-11-9-29-17-7-27-18-16(5-23-27)12(2)24-15(8-28)10-30-20-13(3-14(21)4-22-20)6-26(11)19(17)25-18/h5-8,11-12,14,25H,3,9-10H2,1-2,4H3;3-5,7,11,25H,2,6,8-10H2,1H3;2*3-4,6,8,11,15,23H,2,5,7,9-10H2,1H3;3-5,7,11,23,28-29H,2,6,8-10H2,1H3;3-5,7,11,15,24,28H,2,6,8-10H2,1H3/t11-,12-,14-;11-;11-,15+;11-,15-;11-;11-,15+/m111111/s1
InChIKeyWEMLXIGVGOMNPT-GEUZOYJUSA-N
MW2512.54 g/mol
LogP12.32
Rot. Bonds1

About (8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene

(8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene (PubChem CID 161482061) has the molecular formula C121H124F10N36O15 and a molecular weight of 2512.54 g/mol. Its IUPAC name is (8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene.

Molecular Properties

Compound Name(8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene
PubChem CID161482061
Molecular FormulaC121H124F10N36O15
Molecular Weight2512.54 g/mol
Exact Mass2510.99
IUPAC Name(8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene
SMILESC=C1NCC(F)(F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NCC(O)(O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@@H](F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@H](F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](CO)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ncc(F)cc2[C@@H](C)N2c3nc4c1cnn4cc3OC[C@H]2C
InChIInChI=1S/C21H23FN6O2.C20H19F3N6O2.2C20H20F2N6O2.C20H21FN6O4.C20H21FN6O3/c1-11-9-30-21-16(5-15(22)6-23-21)14(4)28-12(2)10-29-18-8-27-19(26-20(18)28)17(7-24-27)13(3)25-11;1-11-8-30-16-7-29-17-15(5-26-29)12(2)25-9-20(22,23)10-31-19-13(3-14(21)4-24-19)6-28(11)18(16)27-17;2*1-11-9-29-17-8-28-18-16(6-25-28)12(2)23-5-15(22)10-30-20-13(3-14(21)4-24-20)7-27(11)19(17)26-18;1-11-8-30-16-7-27-17-15(5-24-27)12(2)23-9-20(28,29)10-31-19-13(3-14(21)4-22-19)6-26(11)18(16)25-17;1-11-9-29-17-7-27-18-16(5-23-27)12(2)24-15(8-28)10-30-20-13(3-14(21)4-22-20)6-26(11)19(17)25-18/h5-8,11-12,14,25H,3,9-10H2,1-2,4H3;3-5,7,11,25H,2,6,8-10H2,1H3;2*3-4,6,8,11,15,23H,2,5,7,9-10H2,1H3;3-5,7,11,23,28-29H,2,6,8-10H2,1H3;3-5,7,11,15,24,28H,2,6,8-10H2,1H3/t11-,12-,14-;11-;11-,15+;11-,15-;11-;11-,15+/m111111/s1
InChIKeyWEMLXIGVGOMNPT-GEUZOYJUSA-N
XLogP12.32
TPSA521.55 Ų
H-Bond Donors9
H-Bond Acceptors51
Rotatable Bonds1
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002512.54
LogP ≤ 512.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene?
The IUPAC name of (8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene (CID 161482061) is (8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene.
What is the SMILES notation for (8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene?
The canonical SMILES for (8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene is C=C1NCC(F)(F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NCC(O)(O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@@H](F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1NC[C@H](F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](CO)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ncc(F)cc2[C@@H](C)N2c3nc4c1cnn4cc3OC[C@H]2C.
What is the InChIKey of (8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene?
The InChIKey is WEMLXIGVGOMNPT-GEUZOYJUSA-N. The full InChI is InChI=1S/C21H23FN6O2.C20H19F3N6O2.2C20H20F2N6O2.C20H21FN6O4.C20H21FN6O3/c1-11-9-30-21-16(5-15(22)6-23-21)14(4)28-12(2)10-29-18-8-27-19(26-20(18)28)17(7-24-27)13(3)25-11;1-11-8-30-16-7-29-17-15(5-26-29)12(2)25-9-20(22,23)10-31-19-13(3-14(21)4-24-19)6-28(11)18(16)27-17;2*1-11-9-29-17-8-28-18-16(6-25-28)12(2)23-5-15(22)10-30-20-13(3-14(21)4-24-20)7-27(11)19(17)26-18;1-11-8-30-16-7-27-17-15(5-24-27)12(2)23-9-20(28,29)10-31-19-13(3-14(21)4-22-19)6-26(11)18(16)25-17;1-11-9-29-17-7-27-18-16(5-23-27)12(2)24-15(8-28)10-30-20-13(3-14(21)4-22-20)6-26(11)19(17)25-18/h5-8,11-12,14,25H,3,9-10H2,1-2,4H3;3-5,7,11,25H,2,6,8-10H2,1H3;2*3-4,6,8,11,15,23H,2,5,7,9-10H2,1H3;3-5,7,11,23,28-29H,2,6,8-10H2,1H3;3-5,7,11,15,24,28H,2,6,8-10H2,1H3/t11-,12-,14-;11-;11-,15+;11-,15-;11-;11-,15+/m111111/s1.
What are the key properties of (8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene?
(8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene has a molecular weight of 2512.54 g/mol, XLogP of 12.32, 1 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(8R,19R)-8,14-difluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene;(19R)-14-fluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene-8,8-diol;[(7S,18R)-13-fluoro-18-methyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaen-7-yl]methanol;(7R,16R,18R)-13-fluoro-7,16,18-trimethyl-5-methylidene-9,20-dioxa-1,2,6,11,17,23-hexazapentacyclo[19.3.1.04,24.010,15.017,22]pentacosa-2,4(24),10(15),11,13,21(25),22-heptaene;(19R)-8,8,14-trifluoro-19-methyl-5-methylidene-10,21-dioxa-1,2,6,12,18,24-hexazapentacyclo[20.3.1.04,25.011,16.018,23]hexacosa-2,4(25),11(16),12,14,22(26),23-heptaene is sourced from PubChem (CID 161482061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).