[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-1-[(2S)-2-[[(2S)-5-azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoate

Systemtic Name: [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-1-[(2S)-2-[[(2S)-5-azanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidin-2-yl]carbonylamino]ethanoate Openeye Name: [(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,4-dimethylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-(tert-butoxycarbonylamino)-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]acetate CAS Name: 2-[[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1,5-dioxopentyl]amino]-4-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]acetic acid [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetate Traditional Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-(tert-butoxycarbonylamino)-5-keto-pentanoyl]amino]-4-methyl-pentanoyl]prolyl]amino]acetic acid [(3R,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,4-dimethylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C49H81N5O8 MolecularWeight: 868.19614

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CNC(=O)C5CCCN5C(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)OC(C)(C)C)C)C

Isomeric SMILES

C[C@H](CCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@H](C4)OC(=O)CNC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)OC(C)(C)C)C)C

InChI

InChI=1S/C49H81N5O8/c1-29(2)13-14-31(5)35-17-18-36-34-16-15-32-27-33(21-23-48(32,9)37(34)22-24-49(35,36)10)61-42(56)28-51-44(58)40-12-11-25-54(40)45(59)39(26-30(3)4)52-43(57)38(19-20-41(50)55)53-46(60)62-47(6,7)8/h15,29-31,33-40H,11-14,16-28H2,1-10H3,(H2,50,55)(H,51,58)(H,52,57)(H,53,60)/t31-,33-,34+,35-,36+,37+,38+,39+,40+,48+,49-/m1/s1