[(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-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]-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-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propanoyl]amino]-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-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]acetate CAS Name: 2-[[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-oxopropyl]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-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetate Traditional Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-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: C50H83N7O8 MolecularWeight: 910.23612

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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)C(C)NC(=O)C(C)N)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)[C@H](C)NC(=O)[C@H](C)N)C)C

InChI

InChI=1S/C50H83N7O8/c1-28(2)12-13-30(5)36-16-17-37-35-15-14-33-26-34(20-22-49(33,8)38(35)21-23-50(36,37)9)65-43(59)27-53-47(63)41-11-10-24-57(41)48(64)40(25-29(3)4)56-46(62)39(18-19-42(52)58)55-45(61)32(7)54-44(60)31(6)51/h14,28-32,34-41H,10-13,15-27,51H2,1-9H3,(H2,52,58)(H,53,63)(H,54,60)(H,55,61)(H,56,62)/t30-,31+,32+,34-,35+,36-,37+,38+,39+,40+,41+,49+,50-/m1/s1