2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C112H73F17N12O16S4 — CID 161227331

IUPAC2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3sc(C(F)(F)F)cc3-c3c2ccc(F)c3F)C2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3sc(C(F)(F)F)cc3-c3c2ccc(F)c3F)[C@@H]2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3sc(F)c(F)c3-c3c2ccc(F)c3F)[C@@H]2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scc4c3-c3c2ccc(F)c3C(F)(F)C4)[C@@H]2COCCN12
InChIInChI=1S/C29H20F3N3O4S.2C28H18F5N3O4S.C27H17F4N3O4S/c30-18-6-5-17-22-21-14(11-29(31,32)23(18)22)13-40-27(21)16-4-2-1-3-15(16)24(17)35-20-12-39-10-9-33(20)28(38)25-26(37)19(36)7-8-34(25)35;2*29-17-6-5-15-21(22(17)30)16-11-19(28(31,32)33)41-26(16)14-4-2-1-3-13(14)23(15)36-20-12-40-10-9-34(20)27(39)24-25(38)18(37)7-8-35(24)36;28-15-6-5-14-18(20(15)29)19-21(30)26(31)39-25(19)13-4-2-1-3-12(13)22(14)34-17-11-38-10-9-32(17)27(37)23-24(36)16(35)7-8-33(23)34/h1-8,13,20,24,37H,9-12H2;2*1-8,11,20,23,38H,9-10,12H2;1-8,17,22,36H,9-11H2/t20-,24-;20-,23-;;17-,22-/m11.1/s1
InChIKeyUYHKTCLKECTKHH-HOANXBTPSA-N
MW2294.12 g/mol
LogP19.15
Rot. Bonds4

About 2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 161227331) has the molecular formula C112H73F17N12O16S4 and a molecular weight of 2294.12 g/mol. Its IUPAC name is 2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID161227331
Molecular FormulaC112H73F17N12O16S4
Molecular Weight2294.12 g/mol
Exact Mass2292.39
IUPAC Name2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3sc(C(F)(F)F)cc3-c3c2ccc(F)c3F)C2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3sc(C(F)(F)F)cc3-c3c2ccc(F)c3F)[C@@H]2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3sc(F)c(F)c3-c3c2ccc(F)c3F)[C@@H]2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scc4c3-c3c2ccc(F)c3C(F)(F)C4)[C@@H]2COCCN12
InChIInChI=1S/C29H20F3N3O4S.2C28H18F5N3O4S.C27H17F4N3O4S/c30-18-6-5-17-22-21-14(11-29(31,32)23(18)22)13-40-27(21)16-4-2-1-3-15(16)24(17)35-20-12-39-10-9-33(20)28(38)25-26(37)19(36)7-8-34(25)35;2*29-17-6-5-15-21(22(17)30)16-11-19(28(31,32)33)41-26(16)14-4-2-1-3-13(14)23(15)36-20-12-40-10-9-34(20)27(39)24-25(38)18(37)7-8-35(24)36;28-15-6-5-14-18(20(15)29)19-21(30)26(31)39-25(19)13-4-2-1-3-12(13)22(14)34-17-11-38-10-9-32(17)27(37)23-24(36)16(35)7-8-33(23)34/h1-8,13,20,24,37H,9-12H2;2*1-8,11,20,23,38H,9-10,12H2;1-8,17,22,36H,9-11H2/t20-,24-;20-,23-;;17-,22-/m11.1/s1
InChIKeyUYHKTCLKECTKHH-HOANXBTPSA-N
XLogP19.15
TPSA300.04 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds4
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002294.12
LogP ≤ 519.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Analyze 2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of 2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 161227331) is 2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for 2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for 2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3sc(C(F)(F)F)cc3-c3c2ccc(F)c3F)C2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3sc(C(F)(F)F)cc3-c3c2ccc(F)c3F)[C@@H]2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3sc(F)c(F)c3-c3c2ccc(F)c3F)[C@@H]2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3scc4c3-c3c2ccc(F)c3C(F)(F)C4)[C@@H]2COCCN12.
What is the InChIKey of 2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is UYHKTCLKECTKHH-HOANXBTPSA-N. The full InChI is InChI=1S/C29H20F3N3O4S.2C28H18F5N3O4S.C27H17F4N3O4S/c30-18-6-5-17-22-21-14(11-29(31,32)23(18)22)13-40-27(21)16-4-2-1-3-15(16)24(17)35-20-12-39-10-9-33(20)28(38)25-26(37)19(36)7-8-34(25)35;2*29-17-6-5-15-21(22(17)30)16-11-19(28(31,32)33)41-26(16)14-4-2-1-3-13(14)23(15)36-20-12-40-10-9-34(20)27(39)24-25(38)18(37)7-8-35(24)36;28-15-6-5-14-18(20(15)29)19-21(30)26(31)39-25(19)13-4-2-1-3-12(13)22(14)34-17-11-38-10-9-32(17)27(37)23-24(36)16(35)7-8-33(23)34/h1-8,13,20,24,37H,9-12H2;2*1-8,11,20,23,38H,9-10,12H2;1-8,17,22,36H,9-11H2/t20-,24-;20-,23-;;17-,22-/m11.1/s1.
What are the key properties of 2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 2294.12 g/mol, XLogP of 19.15, 4 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-2-[(13S)-8,9-difluoro-4-(trifluoromethyl)-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(13S)-4,5,8,9-tetrafluoro-3-thiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;(3R)-11-hydroxy-2-[(12S)-6,6,8-trifluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7,9,11(20),13,15,17-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 161227331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).