(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[[4-[(11R,13S,17S)-13,16-dimethyl-17-oxidanyl-3-oxidanylidene-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-amino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-12-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: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-[2-[[4-[(11R,13S,17S)-13,16-dimethyl-17-oxidanyl-3-oxidanylidene-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]-methyl-amino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-12-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: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(tert-butoxycarbonylamino)ethoxycarbonyloxy]-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-anilino]ethoxy]-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: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]ethoxy-oxomethoxy]-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: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-13,16-dimethyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]ethoxy]-10,13-dimethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxycarbonyloxy]-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: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-[2-(tert-butoxycarbonylamino)ethoxycarbonyloxy]-12-hydroxy-3-[2-[4-[(11R,13S,17S)-17-hydroxy-3-keto-13,16-dimethyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-anilino]ethoxy]-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: C63H90N2O11 MolecularWeight: 1051.3955

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Descriptors Computed from Structure

Canonical SMILES:

CC#CC1(C(CC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)CCOC6CCC7(C(C6)CC(C8C7CC(C9(C8CCC9C(C)CCC(=O)O)C)O)OC(=O)OCCNC(=O)OC(C)(C)C)C)C)C)O

Isomeric SMILES

CC#C[C@@]1(C(CC2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)CCO[C@H]6CC[C@]7([C@@H](C6)C[C@H]([C@@H]8[C@@H]7C[C@@H]([C@]9([C@H]8CC[C@@H]9[C@H](C)CCC(=O)O)C)O)OC(=O)OCCNC(=O)OC(C)(C)C)C)C)C)O

InChI

InChI=1S/C63H90N2O11/c1-11-25-63(72)38(3)31-50-46-19-15-40-32-43(66)18-20-45(40)55(46)47(36-61(50,63)8)39-13-16-42(17-14-39)65(10)28-30-73-44-24-26-60(7)41(33-44)34-52(75-58(71)74-29-27-64-57(70)76-59(4,5)6)56-49-22-21-48(37(2)12-23-54(68)69)62(49,9)53(67)35-51(56)60/h13-14,16-17,32,37-38,41,44,46-53,56,67,72H,12,15,18-24,26-31,33-36H2,1-10H3,(H,64,70)(H,68,69)/t37-,38?,41+,44+,46?,47-,48-,49+,50?,51+,52-,53+,56+,60+,61+,62-,63+/m1/s1