tert-butyl N-[[4-[2-[(8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

Systemtic Name: tert-butyl N-[[4-[2-[(8R,9S,13S,14S,17S)-13-methyl-3,17-bis(oxidanyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate Openeye Name: tert-butyl N-[2-(tert-butoxycarbonylamino)ethyl]-N-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]carbamate CAS Name: N-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]-N-[2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]ethyl]carbamic acid tert-butyl ester IUPAC Name: tert-butyl N-[[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]phenyl]methyl]-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate Traditional Name: N-[2-(tert-butoxycarbonylamino)ethyl]-N-[4-[2-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]ethynyl]benzyl]carbamic acid tert-butyl ester Formula: C39H52N2O6 MolecularWeight: 644.83998

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2(C#CC4=CC=C(C=C4)CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O)CCC5=C3C=CC(=C5)O

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#CC4=CC=C(C=C4)CN(CCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)O)CCC5=C3C=CC(=C5)O

InChI

InChI=1S/C39H52N2O6/c1-36(2,3)46-34(43)40-22-23-41(35(44)47-37(4,5)6)25-27-10-8-26(9-11-27)16-20-39(45)21-18-33-32-14-12-28-24-29(42)13-15-30(28)31(32)17-19-38(33,39)7/h8-11,13,15,24,31-33,42,45H,12,14,17-19,21-23,25H2,1-7H3,(H,40,43)/t31-,32-,33+,38+,39+/m1/s1