[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-[[(2S)-2-[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoate

Systemtic Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-[[(2S)-2-[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]ethanoylamino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoate Openeye Name: [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoate CAS Name: (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-1-oxopropyl]amino]-1-oxopropyl]amino]-1-oxoethyl]amino]-1-oxo-3-phenylpropyl]amino]-4-methylpentanoic acid [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate Traditional Name: (2R)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-valeric acid [(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-1,5-dimethylhexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] ester Formula: C61H91N5O9 MolecularWeight: 1038.40334

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C(CC(C)C)NC(=O)C(CC5=CC=CC=C5)NC(=O)CNC(=O)C(C)NC(=O)C(CC6=CC=C(C=C6)O)NC(=O)OC(C)(C)C)C)C

Isomeric SMILES

C[C@H](CCCC(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)[C@@H](CC(C)C)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)OC(C)(C)C)C)C

InChI

InChI=1S/C61H91N5O9/c1-37(2)16-15-17-39(5)47-26-27-48-46-25-22-43-35-45(28-30-60(43,10)49(46)29-31-61(47,48)11)74-57(72)52(32-38(3)4)65-56(71)50(33-41-18-13-12-14-19-41)64-53(68)36-62-54(69)40(6)63-55(70)51(66-58(73)75-59(7,8)9)34-42-20-23-44(67)24-21-42/h12-14,18-24,37-40,45-52,67H,15-17,25-36H2,1-11H3,(H,62,69)(H,63,70)(H,64,68)(H,65,71)(H,66,73)/t39-,40-,45+,46+,47-,48+,49+,50+,51+,52-,60+,61-/m1/s1