(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;(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;(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,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;(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

C124H129F9N36O15 — CID 159885240

IUPAC(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;(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;(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,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;(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=C1NCC(O)(O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](CO)COc2ncc(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](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/C22H23FN6O2.2C21H23FN6O2.C20H18F4N6O2.C20H21FN6O4.C20H21FN6O3/c1-12-11-30-19-10-29-20-18(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;2*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;1-10-8-31-15-7-30-17-14(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;1-11-8-30-16-7-27-17-15(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/h5,7-8,10,12,16-17,26H,2-4,6,9,11H2,1H3;2*5-8,11-12,14,25H,3,9-10H2,1-2,4H3;3-5,7,10,16,27H,2,6,8-9H2,1H3;3-5,7,11,23,28-29H,2,6,8-10H2,1H3;3-5,7,11,15,24,28H,2,6,8-10H2,1H3/t12-,16+,17-;11-,12-,14+;11-,12-,14-;10-,16+;11-;11-,15+/m111111/s1
InChIKeyNUAXTMZHGRELAN-DMFOTIELSA-N
MW2534.61 g/mol
LogP13.81
Rot. Bonds1

About (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;(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;(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,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;(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,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;(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;(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,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;(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 159885240) has the molecular formula C124H129F9N36O15 and a molecular weight of 2534.61 g/mol. Its IUPAC name is (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;(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;(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,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;(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,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;(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;(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,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;(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 CID159885240
Molecular FormulaC124H129F9N36O15
Molecular Weight2534.61 g/mol
Exact Mass2533.03
IUPAC Name(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;(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;(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,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;(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=C1NCC(O)(O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](CO)COc2ncc(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](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/C22H23FN6O2.2C21H23FN6O2.C20H18F4N6O2.C20H21FN6O4.C20H21FN6O3/c1-12-11-30-19-10-29-20-18(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;2*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;1-10-8-31-15-7-30-17-14(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;1-11-8-30-16-7-27-17-15(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/h5,7-8,10,12,16-17,26H,2-4,6,9,11H2,1H3;2*5-8,11-12,14,25H,3,9-10H2,1-2,4H3;3-5,7,10,16,27H,2,6,8-9H2,1H3;3-5,7,11,23,28-29H,2,6,8-10H2,1H3;3-5,7,11,15,24,28H,2,6,8-10H2,1H3/t12-,16+,17-;11-,12-,14+;11-,12-,14-;10-,16+;11-;11-,15+/m111111/s1
InChIKeyNUAXTMZHGRELAN-DMFOTIELSA-N
XLogP13.81
TPSA521.55 Ų
H-Bond Donors9
H-Bond Acceptors51
Rotatable Bonds1
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002534.61
LogP ≤ 513.81
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 (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;(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;(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,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;(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

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Frequently Asked Questions

What is the IUPAC name of (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;(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;(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,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;(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,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;(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;(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,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;(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 159885240) is (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;(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;(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,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;(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,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;(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;(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,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;(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,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;(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;(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,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;(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=C1NCC(O)(O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3OC[C@H]2C.C=C1N[C@@H](CO)COc2ncc(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](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,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;(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;(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,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;(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 NUAXTMZHGRELAN-DMFOTIELSA-N. The full InChI is InChI=1S/C22H23FN6O2.2C21H23FN6O2.C20H18F4N6O2.C20H21FN6O4.C20H21FN6O3/c1-12-11-30-19-10-29-20-18(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;2*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;1-10-8-31-15-7-30-17-14(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;1-11-8-30-16-7-27-17-15(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/h5,7-8,10,12,16-17,26H,2-4,6,9,11H2,1H3;2*5-8,11-12,14,25H,3,9-10H2,1-2,4H3;3-5,7,10,16,27H,2,6,8-9H2,1H3;3-5,7,11,23,28-29H,2,6,8-10H2,1H3;3-5,7,11,15,24,28H,2,6,8-10H2,1H3/t12-,16+,17-;11-,12-,14+;11-,12-,14-;10-,16+;11-;11-,15+/m111111/s1.
What are the key properties of (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;(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;(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,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;(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,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;(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;(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,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;(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 2534.61 g/mol, XLogP of 13.81, 1 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (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;(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;(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,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;(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 159885240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).