(7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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

C126H131F9N36O13 — CID 159118665

IUPAC(7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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
SMILESC=C1NC[C@@H](O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](CC)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H]2CC[C@@H](C2)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C(F)(F)F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ncc(F)cc2[C@H](C)N2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H]2CC[C@H](C2)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C
InChIInChI=1S/2C22H23FN6O2.2C21H23FN6O2.C20H18F4N6O2.C20H21FN6O3/c2*1-12-11-30-19-10-29-20-18(8-25-29)13(2)26-16-3-4-17(6-16)31-22-14(5-15(23)7-24-22)9-28(12)21(19)27-20;1-11-9-30-21-16(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;1-4-16-11-30-21-14(5-15(22)6-23-21)8-27-12(2)10-29-18-9-28-19(26-20(18)27)17(7-24-28)13(3)25-16;1-10-8-31-15-7-30-17-14(5-26-30)11(2)27-16(20(22,23)24)9-32-19-12(3-13(21)4-25-19)6-29(10)18(15)28-17;1-11-9-29-17-8-27-18-16(6-24-27)12(2)22-5-15(28)10-30-20-13(3-14(21)4-23-20)7-26(11)19(17)25-18/h2*5,7-8,10,12,16-17,26H,2-4,6,9,11H2,1H3;5-8,11-12,14,25H,3,9-10H2,1-2,4H3;5-7,9,12,16,25H,3-4,8,10-11H2,1-2H3;3-5,7,10,16,27H,2,6,8-9H2,1H3;3-4,6,8,11,15,22,28H,2,5,7,9-10H2,1H3/t12-,16+,17-;12-,16-,17+;11-,12-,14+;12-,16+;10-,16+;11-,15-/m111111/s1
InChIKeyKFKHFKTUZBSHTL-KONNFZLTSA-N
MW2528.65 g/mol
LogP15.88
Rot. Bonds1

About (7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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

(7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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 (PubChem CID 159118665) has the molecular formula C126H131F9N36O13 and a molecular weight of 2528.65 g/mol. Its IUPAC name is (7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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.

Molecular Properties

Compound Name(7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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
PubChem CID159118665
Molecular FormulaC126H131F9N36O13
Molecular Weight2528.65 g/mol
Exact Mass2527.06
IUPAC Name(7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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
SMILESC=C1NC[C@@H](O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](CC)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H]2CC[C@@H](C2)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C(F)(F)F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ncc(F)cc2[C@H](C)N2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H]2CC[C@H](C2)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C
InChIInChI=1S/2C22H23FN6O2.2C21H23FN6O2.C20H18F4N6O2.C20H21FN6O3/c2*1-12-11-30-19-10-29-20-18(8-25-29)13(2)26-16-3-4-17(6-16)31-22-14(5-15(23)7-24-22)9-28(12)21(19)27-20;1-11-9-30-21-16(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;1-4-16-11-30-21-14(5-15(22)6-23-21)8-27-12(2)10-29-18-9-28-19(26-20(18)27)17(7-24-28)13(3)25-16;1-10-8-31-15-7-30-17-14(5-26-30)11(2)27-16(20(22,23)24)9-32-19-12(3-13(21)4-25-19)6-29(10)18(15)28-17;1-11-9-29-17-8-27-18-16(6-24-27)12(2)22-5-15(28)10-30-20-13(3-14(21)4-23-20)7-26(11)19(17)25-18/h2*5,7-8,10,12,16-17,26H,2-4,6,9,11H2,1H3;5-8,11-12,14,25H,3,9-10H2,1-2,4H3;5-7,9,12,16,25H,3-4,8,10-11H2,1-2H3;3-5,7,10,16,27H,2,6,8-9H2,1H3;3-4,6,8,11,15,22,28H,2,5,7,9-10H2,1H3/t12-,16+,17-;12-,16-,17+;11-,12-,14+;12-,16+;10-,16+;11-,15-/m111111/s1
InChIKeyKFKHFKTUZBSHTL-KONNFZLTSA-N
XLogP15.88
TPSA481.09 Ų
H-Bond Donors7
H-Bond Acceptors49
Rotatable Bonds1
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002528.65
LogP ≤ 515.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1049

Analyze (7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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?
The IUPAC name of (7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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 (CID 159118665) is (7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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.
What is the SMILES notation for (7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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?
The canonical SMILES for (7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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 is C=C1NC[C@@H](O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](CC)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H]2CC[C@@H](C2)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C(F)(F)F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H](C)COc2ncc(F)cc2[C@H](C)N2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@H]2CC[C@H](C2)Oc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.
What is the InChIKey of (7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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?
The InChIKey is KFKHFKTUZBSHTL-KONNFZLTSA-N. The full InChI is InChI=1S/2C22H23FN6O2.2C21H23FN6O2.C20H18F4N6O2.C20H21FN6O3/c2*1-12-11-30-19-10-29-20-18(8-25-29)13(2)26-16-3-4-17(6-16)31-22-14(5-15(23)7-24-22)9-28(12)21(19)27-20;1-11-9-30-21-16(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;1-4-16-11-30-21-14(5-15(22)6-23-21)8-27-12(2)10-29-18-9-28-19(26-20(18)27)17(7-24-28)13(3)25-16;1-10-8-31-15-7-30-17-14(5-26-30)11(2)27-16(20(22,23)24)9-32-19-12(3-13(21)4-25-19)6-29(10)18(15)28-17;1-11-9-29-17-8-27-18-16(6-24-27)12(2)22-5-15(28)10-30-20-13(3-14(21)4-23-20)7-26(11)19(17)25-18/h2*5,7-8,10,12,16-17,26H,2-4,6,9,11H2,1H3;5-8,11-12,14,25H,3,9-10H2,1-2,4H3;5-7,9,12,16,25H,3-4,8,10-11H2,1-2H3;3-5,7,10,16,27H,2,6,8-9H2,1H3;3-4,6,8,11,15,22,28H,2,5,7,9-10H2,1H3/t12-,16+,17-;12-,16-,17+;11-,12-,14+;12-,16+;10-,16+;11-,15-/m111111/s1.
What are the key properties of (7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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?
(7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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 has a molecular weight of 2528.65 g/mol, XLogP of 15.88, 1 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,18R)-7-ethyl-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-heptaene;(7R,10S,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(7S,10R,20R)-15-fluoro-20-methyl-5-methylidene-11,22-dioxa-1,2,6,13,19,25-hexazahexacyclo[21.3.1.17,10.04,26.012,17.019,24]octacosa-2,4(26),12(17),13,15,23(27),24-heptaene;(8R,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-heptaen-8-ol;(7S,18R)-13-fluoro-18-methyl-5-methylidene-7-(trifluoromethyl)-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;(7R,16S,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 is sourced from PubChem (CID 159118665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).