About (19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide
(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide (PubChem CID 158255491) has the molecular formula C118H132F2N10O20
and a molecular weight of 2048.40 g/mol. Its IUPAC name is (19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide.
Frequently Asked Questions
What is the IUPAC name of (19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide?
The IUPAC name of (19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide (CID 158255491) is (19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide.
What is the SMILES notation for (19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide?
The canonical SMILES for (19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide is CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2c-1cc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COC(C)(C)C)CC3.CC[C@@]1(O)C(=O)CCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(OC(C)(C)C)ccc3nc2-1.CC[C@@]1(OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2c-1cc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CO)CC3.CC[C@@]1(OC(C)(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.
What is the InChIKey of (19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide?
The InChIKey is GHFRLATYAAKANT-QXPHTOJTSA-N. The full InChI is InChI=1S/C32H35FN2O5.C31H33FN2O6.C28H33N3O4.C27H31N3O5/c1-6-32(39)22-13-25-20-11-17-12-23(33)16(2)18-7-9-24(34-27(37)15-40-31(3,4)5)29(28(17)18)21(20)14-35(25)30(38)19(22)8-10-26(32)36;1-6-31(40-30(3,4)5)21-11-24-18-9-16-10-22(32)15(2)17-7-8-23(33-25(36)13-35)27(26(16)17)19(18)12-34(24)28(37)20(21)14-39-29(31)38;1-7-28(34)20-13-22-25-16(14-31(22)26(33)17(20)8-11-24(28)32)12-18-19(15-30(5)6)23(35-27(2,3)4)10-9-21(18)29-25;1-7-27(35-26(2,3)4)19-11-21-23-15(12-30(21)24(32)18(19)14-34-25(27)33)10-16-17(13-29(5)6)22(31)9-8-20(16)28-23/h11-13,24,39H,6-10,14-15H2,1-5H3,(H,34,37);9-11,23,35H,6-8,12-14H2,1-5H3,(H,33,36);9-10,12-13,34H,7-8,11,14-15H2,1-6H3;8-11,31H,7,12-14H2,1-6H3/t24-,32-;23-,31-;28-;27-/m0000/s1.
What are the key properties of (19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide?
(19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide has a molecular weight of 2048.40 g/mol, XLogP of 16.01, 16 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-8-[(dimethylamino)methyl]-19-ethyl-19-hydroxy-7-[(2-methylpropan-2-yl)oxy]-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;(19S)-8-[(dimethylamino)methyl]-19-ethyl-7-hydroxy-19-[(2-methylpropan-2-yl)oxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione;N-[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide;N-[(10S,23S)-10-ethyl-18-fluoro-19-methyl-10-[(2-methylpropan-2-yl)oxy]-5,9-dioxo-8-oxa-4-azahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1(24),2(14),6(11),12,15,17,19-heptaen-23-yl]-2-hydroxyacetamide is sourced from PubChem (CID 158255491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).