methyl (2S)-5-[methyl-[4-[(11R,13S,17S)-13-methyl-17-oxidanyl-3-oxidanylidene-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]amino]-2-[[(4R)-4-[(3R,7R,12S)-10-methyl-3,7,12-tris(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hex-5-enoate

Systemtic Name: methyl (2S)-5-[methyl-[4-[(11R,13S,17S)-13-methyl-17-oxidanyl-3-oxidanylidene-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]phenyl]amino]-2-[[(4R)-4-[(3R,7R,12S)-10-methyl-3,7,12-tris(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hex-5-enoate Openeye Name: methyl (2S)-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-anilino]-2-[[(4R)-4-[(3R,7R,12S)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hex-5-enoate CAS Name: (2S)-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-2-[[(4R)-1-oxo-4-[(3R,7R,12S)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentyl]amino]-5-hexenoic acid methyl ester IUPAC Name: methyl (2S)-5-[4-[(11R,13S,17S)-17-hydroxy-13-methyl-3-oxo-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methylanilino]-2-[[(4R)-4-[(3R,7R,12S)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hex-5-enoate Traditional Name: (2S)-5-[4-[(11R,13S,17S)-17-hydroxy-3-keto-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-methyl-anilino]-2-[[(4R)-4-[(3R,7R,12S)-3,7,12-trihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]amino]hex-5-enoic acid methyl ester Formula: C58H80N2O8 MolecularWeight: 933.2644

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CC1(CCC2C1(CC(C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C(=C)CCC(C(=O)OC)NC(=O)CCC(C)C6CCC7C6C(CC8C7C(CC9C8(CCC(C9)O)C)O)O)C)O

Isomeric SMILES

CC#C[C@@]1(CCC2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CCC23)C5=CC=C(C=C5)N(C)C(=C)CC[C@@H](C(=O)OC)NC(=O)CC[C@@H](C)C6CCC7C6[C@H](CC8C7[C@@H](CC9C8(CC[C@H](C9)O)C)O)O)C)O

InChI

InChI=1S/C58H80N2O8/c1-8-25-58(67)27-24-46-43-17-13-36-28-39(61)16-18-42(36)52(43)45(32-57(46,58)5)35-11-14-38(15-12-35)60(6)34(3)10-21-48(55(66)68-7)59-51(65)22-9-33(2)41-19-20-44-53(41)50(64)31-47-54(44)49(63)30-37-29-40(62)23-26-56(37,47)4/h11-12,14-15,28,33,37,40-41,43-50,53-54,62-64,67H,3,9-10,13,16-24,26-27,29-32H2,1-2,4-7H3,(H,59,65)/t33-,37?,40-,41?,43?,44?,45-,46?,47?,48+,49-,50+,53?,54?,56?,57+,58+/m1/s1