[(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)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylamino]-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)-1-[(2S)-2-azanylpropanoyl]pyrrolidin-2-yl]carbonylamino]-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)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]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)-1-[(2S)-2-amino-1-oxopropyl]-2-pyrrolidinyl]-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-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]acetate Traditional Name: 2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-aminopropanoyl]prolyl]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: C52H85N7O8 MolecularWeight: 936.2734

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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)C6CCCN6C(=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]6CCCN6C(=O)[C@H](C)N)C)C

InChI

InChI=1S/C52H85N7O8/c1-30(2)13-14-32(5)37-17-18-38-36-16-15-34-28-35(21-23-51(34,7)39(36)22-24-52(37,38)8)67-45(61)29-55-47(63)42-11-9-26-59(42)50(66)41(27-31(3)4)57-46(62)40(19-20-44(54)60)56-48(64)43-12-10-25-58(43)49(65)33(6)53/h15,30-33,35-43H,9-14,16-29,53H2,1-8H3,(H2,54,60)(H,55,63)(H,56,64)(H,57,62)/t32-,33+,35-,36+,37-,38+,39+,40+,41+,42+,43+,51+,52-/m1/s1