4-[10,13-dimethyl-3-[2-[methyl-[4-(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]ethoxy]-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-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: 4-[10,13-dimethyl-3-[2-[methyl-[4-(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]ethoxy]-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-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: 4-[7-[4-(tert-butoxycarbonylamino)butanoyloxy]-12-hydroxy-3-[2-[4-(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]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: 4-[12-hydroxy-3-[2-[4-(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]ethoxy]-10,13-dimethyl-7-[4-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxobutoxy]-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-[12-hydroxy-3-[2-[4-(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]ethoxy]-10,13-dimethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]-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-[7-[4-(tert-butoxycarbonylamino)butanoyloxy]-12-hydroxy-3-[2-[4-(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]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: C63H90N2O10 MolecularWeight: 1035.3961

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)CCOC6CCC7(C(C6)CC(C8C7CC(C9(C8CCC9C(C)CCC(=O)O)C)O)OC(=O)CCCNC(=O)OC(C)(C)C)C)C)O

Isomeric SMILES

CC#CC1(CCC2C1(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)CCCNC(=O)OC(C)(C)C)C)C)O

InChI

InChI=1S/C63H90N2O10/c1-10-27-63(72)29-26-49-46-20-16-40-33-43(66)19-21-45(40)56(46)47(37-61(49,63)7)39-14-17-42(18-15-39)65(9)31-32-73-44-25-28-60(6)41(34-44)35-52(74-55(70)12-11-30-64-58(71)75-59(3,4)5)57-50-23-22-48(38(2)13-24-54(68)69)62(50,8)53(67)36-51(57)60/h14-15,17-18,33,38,41,44,46-53,57,67,72H,11-13,16,19-26,28-32,34-37H2,1-9H3,(H,64,71)(H,68,69)