About (9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
(9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 158040776) has the molecular formula C128H144F3N23O13S3
and a molecular weight of 2365.90 g/mol. Its IUPAC name is (9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
Frequently Asked Questions
What is the IUPAC name of (9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The IUPAC name of (9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 158040776) is (9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
What is the SMILES notation for (9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The canonical SMILES for (9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is CN1C/C=C\CCOc2cc(ccn2)-c2ccnc(n2)Nc2ccc(CC(F)(F)F)c(c2)C1.CN1C/C=C\CCOc2ccc(s2)-c2ccnc(n2)Nc2ccc(OCC(=O)N3CCCC3)c(c2)C1.CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCC(=O)N3CCCC3)c(c2)C1.COCCOc1ccc2cc1CN(C)C/C=C\CCOc1ccc(s1)-c1ccnc(n1)N2.COCCOc1ccc2cc1CN(C)C/C=C\COCc1ccc(s1)-c1ccnc(n1)N2.
What is the InChIKey of (9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The InChIKey is FIIDFQVYSJCOLO-XUHDJFHMSA-N. The full InChI is InChI=1S/C29H33N5O3.C27H31N5O3S.C24H24F3N5O.2C24H28N4O3S/c1-33-14-3-2-6-17-36-25-9-7-8-22(19-25)26-12-13-30-29(32-26)31-24-10-11-27(23(18-24)20-33)37-21-28(35)34-15-4-5-16-34;1-31-13-3-2-6-16-34-26-10-9-24(36-26)22-11-12-28-27(30-22)29-21-7-8-23(20(17-21)18-31)35-19-25(33)32-14-4-5-15-32;1-32-11-3-2-4-12-33-22-14-17(7-9-28-22)21-8-10-29-23(31-21)30-20-6-5-18(15-24(25,26)27)19(13-20)16-32;1-28-11-3-4-12-30-17-20-6-8-23(32-20)21-9-10-25-24(27-21)26-19-5-7-22(18(15-19)16-28)31-14-13-29-2;1-28-12-4-3-5-13-31-23-9-8-22(32-23)20-10-11-25-24(27-20)26-19-6-7-21(18(16-19)17-28)30-15-14-29-2/h2-3,7-13,18-19H,4-6,14-17,20-21H2,1H3,(H,30,31,32);2-3,7-12,17H,4-6,13-16,18-19H2,1H3,(H,28,29,30);2-3,5-10,13-14H,4,11-12,15-16H2,1H3,(H,29,30,31);3-10,15H,11-14,16-17H2,1-2H3,(H,25,26,27);3-4,6-11,16H,5,12-15,17H2,1-2H3,(H,25,26,27)/b3*3-2-;2*4-3-.
What are the key properties of (9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 2365.90 g/mol, XLogP of 23.77, 15 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-15-(2-methoxyethoxy)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;(9E)-15-(2-methoxyethoxy)-12-methyl-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene;2-[[(16E)-14-methyl-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaen-11-yl]oxy]-1-pyrrolidin-1-ylethanone;2-[[(9E)-12-methyl-6-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaen-15-yl]oxy]-1-pyrrolidin-1-ylethanone;(16E)-14-methyl-11-(2,2,2-trifluoroethyl)-20-oxa-5,7,14,22,27-pentazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 158040776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).