About 2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 157399084) has the molecular formula C110H74F12N14O16S4
and a molecular weight of 2204.13 g/mol. Its IUPAC name is 2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
Frequently Asked Questions
What is the IUPAC name of 2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-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-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 157399084) is 2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-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-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-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-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-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(C2c3cccc4c3-c3c(csc3-c3c2ccc(F)c3F)C(F)(F)C4)C2COCCN12.O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3ncsc3-c3c2ccc(F)c3F)C2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3cccc4c3-c3c(csc3-c3c2ccc(F)c3F)C(F)(F)C4)[C@@H]2COCCN12.O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3-c3ncsc3-c3c2ccc(F)c3F)[C@@H]2COCCN12.
What is the InChIKey of 2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is BMXUWBNISRDBMF-UPTIYJOJSA-N. The full InChI is InChI=1S/2C29H19F4N3O4S.2C26H18F2N4O4S/c2*30-17-5-4-15-21(23(17)31)27-22-16(12-41-27)29(32,33)10-13-2-1-3-14(20(13)22)24(15)36-19-11-40-9-8-34(19)28(39)25-26(38)18(37)6-7-35(25)36;2*27-16-6-5-15-19(20(16)28)25-21(29-12-37-25)13-3-1-2-4-14(13)22(15)32-18-11-36-10-9-30(18)26(35)23-24(34)17(33)7-8-31(23)32/h2*1-7,12,19,24,38H,8-11H2;2*1-8,12,18,22,34H,9-11H2/t19-,24-;;18-,22-;/m1.1./s1.
What are the key properties of 2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-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 2204.13 g/mol, XLogP of 16.41, 4 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(13R)-17,18-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),4,7,9,11,15,17-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-[(12R)-5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-octaen-12-yl]-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione;11-hydroxy-2-(5,5,16,17-tetrafluoro-2-thiapentacyclo[9.7.2.04,19.07,20.013,18]icosa-1(19),3,7(20),8,10,13(18),14,16-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 157399084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).