About [2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate
[2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate (PubChem CID 159476370) has the molecular formula C126H108F8N16O24S4
and a molecular weight of 2510.59 g/mol. Its IUPAC name is [2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate.
Frequently Asked Questions
What is the IUPAC name of [2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate?
The IUPAC name of [2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate (CID 159476370) is [2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate.
What is the SMILES notation for [2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate?
The canonical SMILES for [2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate is COC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3-c3scnc3-c3c1ccc(F)c3F)C1CC(C)(C)CCN1C2=O.COC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3-c3scnc3-c3c1ccc(F)c3F)C1CCCCCN1C2=O.COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3scnc3-c3c1ccc(F)c3F)[C@@H]1CC(C)(C)CCN1C2=O.COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3-c3scnc3-c3c1ccc(F)c3F)[C@@H]1CCCCCN1C2=O.
What is the InChIKey of [2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate?
The InChIKey is LWKXXTTWBISHEH-QSSRRTFRSA-N. The full InChI is InChI=1S/2C32H28F2N4O6S.2C31H26F2N4O6S/c2*1-32(2)11-13-36-22(14-32)38(37-12-10-21(39)28(27(37)30(36)40)43-16-44-31(41)42-3)26-17-6-4-5-7-18(17)29-25(35-15-45-29)23-19(26)8-9-20(33)24(23)34;2*1-41-31(40)43-16-42-28-21(38)12-14-36-27(28)30(39)35-13-6-2-3-9-22(35)37(36)26-17-7-4-5-8-18(17)29-25(34-15-44-29)23-19(26)10-11-20(32)24(23)33/h2*4-10,12,15,22,26H,11,13-14,16H2,1-3H3;2*4-5,7-8,10-12,14-15,22,26H,2-3,6,9,13,16H2,1H3/t22-,26-;;22-,26-;/m1.1./s1.
What are the key properties of [2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate?
[2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate has a molecular weight of 2510.59 g/mol, XLogP of 22.22, 16 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[(3R)-2-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-5,5-dimethyl-9,12-dioxo-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-dien-11-yl]oxymethyl methyl carbonate;[9-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate;[(10R)-9-[(13S)-8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl]-2,5-dioxo-1,8,9-triazatricyclo[8.5.0.03,8]pentadeca-3,6-dien-4-yl]oxymethyl methyl carbonate is sourced from PubChem (CID 159476370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).