(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7-(2-azanylethoxycarbonyloxy)-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-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)-7-(2-azanylethoxycarbonyloxy)-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-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-aminoethoxycarbonyloxy)-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)-7-[2-aminoethoxy(oxo)methoxy]-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-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)-7-(2-aminoethoxycarbonyloxy)-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-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-aminoethoxycarbonyloxy)-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: C58H82N2O9 MolecularWeight: 951.27968

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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)OCCN)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)OCCN)C)C)C)O

InChI

InChI=1S/C58H82N2O9/c1-8-22-58(66)35(3)28-47-43-16-12-37-29-40(61)15-17-42(37)52(43)44(33-56(47,58)5)36-10-13-39(14-11-36)60(7)25-27-67-41-21-23-55(4)38(30-41)31-49(69-54(65)68-26-24-59)53-46-19-18-45(34(2)9-20-51(63)64)57(46,6)50(62)32-48(53)55/h10-11,13-14,29,34-35,38,41,43-50,53,62,66H,9,12,15-21,23-28,30-33,59H2,1-7H3,(H,63,64)/t34-,35?,38+,41+,43?,44-,45-,46+,47?,48+,49-,50+,53+,55+,56+,57-,58+/m1/s1