4-[3-[2-[2-[4-[4-[(E)-3-[bis(azanyl)methylideneamino]-2-methyl-3-oxidanylidene-prop-1-enyl]-2,6-bis(fluoranyl)phenoxy]phenyl]ethanoylamino]ethoxy]-10,13-dimethyl-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Systemtic Name: 4-[3-[2-[2-[4-[4-[(E)-3-[bis(azanyl)methylideneamino]-2-methyl-3-oxidanylidene-prop-1-enyl]-2,6-bis(fluoranyl)phenoxy]phenyl]ethanoylamino]ethoxy]-10,13-dimethyl-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Openeye Name: 4-[3-[2-[[2-[4-[2,6-difluoro-4-[(E)-3-guanidino-2-methyl-3-oxo-prop-1-enyl]phenoxy]phenyl]acetyl]amino]ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CAS Name: 4-[3-[2-[[2-[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]-1-oxoethyl]amino]ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name: 4-[3-[2-[[2-[4-[4-[(E)-3-(diaminomethylideneamino)-2-methyl-3-oxoprop-1-enyl]-2,6-difluorophenoxy]phenyl]acetyl]amino]ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Traditional Name: 4-[3-[2-[[2-[4-[2,6-difluoro-4-[(E)-3-guanidino-3-keto-2-methyl-prop-1-enyl]phenoxy]phenyl]acetyl]amino]ethoxy]-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid Formula: C45H60F2N4O8 MolecularWeight: 822.976706

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OCCNC(=O)CC5=CC=C(C=C5)OC6=C(C=C(C=C6F)C=C(C)C(=O)N=C(N)N)F)C)O)O)C

Isomeric SMILES

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OCCNC(=O)CC5=CC=C(C=C5)OC6=C(C=C(C=C6F)/C=C(\C)/C(=O)N=C(N)N)F)C)O)O)C

InChI

InChI=1S/C45H60F2N4O8/c1-24(5-12-39(55)56)31-10-11-32-40-33(23-37(53)45(31,32)4)44(3)14-13-30(21-28(44)22-36(40)52)58-16-15-50-38(54)20-26-6-8-29(9-7-26)59-41-34(46)18-27(19-35(41)47)17-25(2)42(57)51-43(48)49/h6-9,17-19,24,28,30-33,36-37,40,52-53H,5,10-16,20-23H2,1-4H3,(H,50,54)(H,55,56)(H4,48,49,51,57)/b25-17+