(8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene

C121H123F11N36O14 — CID 158075575

IUPAC(8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene
SMILESC=C1NC[C@H](C)Oc2ncc(F)cc2CN2CC(F)(F)COc3cn4ncc1c4nc32.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2C[C@@H](F)COc3cn4ncc1c4nc32.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2C[C@@H](O)COc3cn4ncc1c4nc32.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2C[C@H](C)COc3cn4ncc1c4nc32.C=C1N[C@H](C)COc2ncc(F)cc2CN2CC(F)(F)COc3cn4ncc1c4nc32.C=C1N[C@H](C)COc2ncc(F)cc2CN2C[C@@H](O)COc3cn4ncc1c4nc32
InChIInChI=1S/C21H23FN6O2.2C20H19F3N6O2.C20H20F2N6O2.2C20H21FN6O3/c1-12-8-27-9-15-4-16(22)6-24-21(15)30-13(2)5-23-14(3)17-7-25-28-10-18(29-11-12)20(27)26-19(17)28;1-11-8-30-19-13(3-14(21)4-24-19)6-28-9-20(22,23)10-31-16-7-29-17(27-18(16)28)15(5-25-29)12(2)26-11;1-11-4-24-12(2)15-6-26-29-8-16-18(27-17(15)29)28(9-20(22,23)10-30-16)7-13-3-14(21)5-25-19(13)31-11;1-11-4-23-12(2)16-6-25-28-9-17-19(26-18(16)28)27(8-15(22)10-29-17)7-13-3-14(21)5-24-20(13)30-11;1-11-9-30-20-13(3-14(21)4-22-20)6-26-7-15(28)10-29-17-8-27-18(25-19(17)26)16(5-23-27)12(2)24-11;1-11-4-22-12(2)16-6-24-27-9-17-19(25-18(16)27)26(8-15(28)10-29-17)7-13-3-14(21)5-23-20(13)30-11/h4,6-7,10,12-13,23H,3,5,8-9,11H2,1-2H3;3-5,7,11,26H,2,6,8-10H2,1H3;3,5-6,8,11,24H,2,4,7,9-10H2,1H3;3,5-6,9,11,15,23H,2,4,7-8,10H2,1H3;3-5,8,11,15,24,28H,2,6-7,9-10H2,1H3;3,5-6,9,11,15,22,28H,2,4,7-8,10H2,1H3/t12-,13-;2*11-;11-,15+;11-,15-;11-,15+/m010010/s1
InChIKeyFMIDIRQOXIKWDB-KCFFXHPMSA-N
MW2514.53 g/mol
LogP12.99
Rot. Bonds

About (8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene

(8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene (PubChem CID 158075575) has the molecular formula C121H123F11N36O14 and a molecular weight of 2514.53 g/mol. Its IUPAC name is (8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene.

Molecular Properties

Compound Name(8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene
PubChem CID158075575
Molecular FormulaC121H123F11N36O14
Molecular Weight2514.53 g/mol
Exact Mass2512.98
IUPAC Name(8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene
SMILESC=C1NC[C@H](C)Oc2ncc(F)cc2CN2CC(F)(F)COc3cn4ncc1c4nc32.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2C[C@@H](F)COc3cn4ncc1c4nc32.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2C[C@@H](O)COc3cn4ncc1c4nc32.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2C[C@H](C)COc3cn4ncc1c4nc32.C=C1N[C@H](C)COc2ncc(F)cc2CN2CC(F)(F)COc3cn4ncc1c4nc32.C=C1N[C@H](C)COc2ncc(F)cc2CN2C[C@@H](O)COc3cn4ncc1c4nc32
InChIInChI=1S/C21H23FN6O2.2C20H19F3N6O2.C20H20F2N6O2.2C20H21FN6O3/c1-12-8-27-9-15-4-16(22)6-24-21(15)30-13(2)5-23-14(3)17-7-25-28-10-18(29-11-12)20(27)26-19(17)28;1-11-8-30-19-13(3-14(21)4-24-19)6-28-9-20(22,23)10-31-16-7-29-17(27-18(16)28)15(5-25-29)12(2)26-11;1-11-4-24-12(2)15-6-26-29-8-16-18(27-17(15)29)28(9-20(22,23)10-30-16)7-13-3-14(21)5-25-19(13)31-11;1-11-4-23-12(2)16-6-25-28-9-17-19(26-18(16)28)27(8-15(22)10-29-17)7-13-3-14(21)5-24-20(13)30-11;1-11-9-30-20-13(3-14(21)4-22-20)6-26-7-15(28)10-29-17-8-27-18(25-19(17)26)16(5-23-27)12(2)24-11;1-11-4-22-12(2)16-6-24-27-9-17-19(25-18(16)27)26(8-15(28)10-29-17)7-13-3-14(21)5-23-20(13)30-11/h4,6-7,10,12-13,23H,3,5,8-9,11H2,1-2H3;3-5,7,11,26H,2,6,8-10H2,1H3;3,5-6,8,11,24H,2,4,7,9-10H2,1H3;3,5-6,9,11,15,23H,2,4,7-8,10H2,1H3;3-5,8,11,15,24,28H,2,6-7,9-10H2,1H3;3,5-6,9,11,15,22,28H,2,4,7-8,10H2,1H3/t12-,13-;2*11-;11-,15+;11-,15-;11-,15+/m010010/s1
InChIKeyFMIDIRQOXIKWDB-KCFFXHPMSA-N
XLogP12.99
TPSA501.32 Ų
H-Bond Donors8
H-Bond Acceptors50
Rotatable Bonds
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002514.53
LogP ≤ 512.99
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1050

Analyze (8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene?
The IUPAC name of (8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene (CID 158075575) is (8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene.
What is the SMILES notation for (8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene?
The canonical SMILES for (8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene is C=C1NC[C@H](C)Oc2ncc(F)cc2CN2CC(F)(F)COc3cn4ncc1c4nc32.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2C[C@@H](F)COc3cn4ncc1c4nc32.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2C[C@@H](O)COc3cn4ncc1c4nc32.C=C1NC[C@H](C)Oc2ncc(F)cc2CN2C[C@H](C)COc3cn4ncc1c4nc32.C=C1N[C@H](C)COc2ncc(F)cc2CN2CC(F)(F)COc3cn4ncc1c4nc32.C=C1N[C@H](C)COc2ncc(F)cc2CN2C[C@@H](O)COc3cn4ncc1c4nc32.
What is the InChIKey of (8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene?
The InChIKey is FMIDIRQOXIKWDB-KCFFXHPMSA-N. The full InChI is InChI=1S/C21H23FN6O2.2C20H19F3N6O2.C20H20F2N6O2.2C20H21FN6O3/c1-12-8-27-9-15-4-16(22)6-24-21(15)30-13(2)5-23-14(3)17-7-25-28-10-18(29-11-12)20(27)26-19(17)28;1-11-8-30-19-13(3-14(21)4-24-19)6-28-9-20(22,23)10-31-16-7-29-17(27-18(16)28)15(5-25-29)12(2)26-11;1-11-4-24-12(2)15-6-26-29-8-16-18(27-17(15)29)28(9-20(22,23)10-30-16)7-13-3-14(21)5-25-19(13)31-11;1-11-4-23-12(2)16-6-25-28-9-17-19(26-18(16)28)27(8-15(22)10-29-17)7-13-3-14(21)5-24-20(13)30-11;1-11-9-30-20-13(3-14(21)4-22-20)6-26-7-15(28)10-29-17-8-27-18(25-19(17)26)16(5-23-27)12(2)24-11;1-11-4-22-12(2)16-6-24-27-9-17-19(25-18(16)27)26(8-15(28)10-29-17)7-13-3-14(21)5-23-20(13)30-11/h4,6-7,10,12-13,23H,3,5,8-9,11H2,1-2H3;3-5,7,11,26H,2,6,8-10H2,1H3;3,5-6,8,11,24H,2,4,7,9-10H2,1H3;3,5-6,9,11,15,23H,2,4,7-8,10H2,1H3;3-5,8,11,15,24,28H,2,6-7,9-10H2,1H3;3,5-6,9,11,15,22,28H,2,4,7-8,10H2,1H3/t12-,13-;2*11-;11-,15+;11-,15-;11-,15+/m010010/s1.
What are the key properties of (8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene?
(8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene has a molecular weight of 2514.53 g/mol, XLogP of 12.99, 0 rotatable bonds, 8 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,19R)-13,19-difluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S,19S)-13-fluoro-8,19-dimethyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(7R,19R)-13-fluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(8S,19R)-13-fluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaen-19-ol;(7R)-13,19,19-trifluoro-7-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene;(8S)-13,19,19-trifluoro-8-methyl-5-methylidene-9,21-dioxa-1,2,6,11,17,24-hexazapentacyclo[20.3.1.04,25.010,15.017,23]hexacosa-2,4(25),10(15),11,13,22(26),23-heptaene is sourced from PubChem (CID 158075575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).