(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

C319H461N36O66+ — CID 158387161

About (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (PubChem CID 158387161) has the molecular formula C319H461N36O66+ and a molecular weight of 5856.38 g/mol. Its IUPAC name is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• PubChem CID: 158387161
• Molecular Formula: C319H461N36O66+
• Molecular Weight: 5856.38 g/mol
• Exact Mass: 5852.38
• IUPAC Name: (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• SMILES: CC(C)[C@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCC/C(=N\CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)C1=NN)NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2.CCCNC(=O)CCOCCOCCOCCOCC/N=C1\CCCCCC(OCC(=O)NCCCC[C@@H](NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)Nc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)C(C)C)C1=NN.CCCOCCOCCOCCOCCOCC/N=C1\CCCCCC(OCC(=O)NCCCC[C@@H](NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)Nc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)C(C)C)C1=NN
• InChI: InChI=1S/C108H157N13O22.C106H152N12O22.C105H151N11O22/c1-74(2)97(102(132)113-75(3)99(129)116-88(72-122)101(131)114-81-37-33-77-35-40-91-105(4,84(77)69-81)45-21-47-107(91,6)103(133)118-104(134)108(7)48-22-46-106(5)85-70-83(124)38-34-78(85)36-41-92(106)108)117-100(130)87(115-94(126)44-55-137-59-63-141-66-65-139-61-57-135-53-20-26-82(123)39-42-96(128)120-71-80-25-15-14-23-76(80)31-32-79-24-16-17-29-89(79)120)28-18-19-49-111-95(127)73-143-90-30-13-11-12-27-86(98(90)119-109)110-51-56-138-60-64-142-68-67-140-62-58-136-54-43-93(125)112-50-52-121(8,9)10;1-9-48-109-91(122)42-52-133-56-60-137-65-66-139-62-58-135-54-50-108-84-26-11-10-12-29-88(96(84)117-107)140-71-93(124)110-49-18-17-27-85(113-92(123)43-53-134-57-61-138-64-63-136-59-55-132-51-19-25-80(120)38-41-94(125)118-69-78-24-14-13-22-74(78)30-31-77-23-15-16-28-87(77)118)98(127)115-95(72(2)3)100(129)111-73(4)97(126)114-86(70-119)99(128)112-79-36-32-75-34-39-89-103(5,82(75)67-79)44-20-46-105(89,7)101(130)116-102(131)106(8)47-21-45-104(6)83-68-81(121)37-33-76(83)35-40-90(104)106;1-9-49-129-53-57-133-61-65-137-66-64-136-60-56-132-52-48-107-84-26-11-10-12-29-88(95(84)115-106)138-71-92(121)108-47-18-17-27-85(111-91(120)42-51-131-55-59-135-63-62-134-58-54-130-50-19-25-80(118)38-41-93(122)116-69-78-24-14-13-22-74(78)30-31-77-23-15-16-28-87(77)116)97(124)113-94(72(2)3)99(126)109-73(4)96(123)112-86(70-117)98(125)110-79-36-32-75-34-39-89-102(5,82(75)67-79)43-20-45-104(89,7)100(127)114-101(128)105(8)46-21-44-103(6)83-68-81(119)37-33-76(83)35-40-90(103)105/h14-17,23-25,29,33-34,37-38,69-70,74-75,87-88,90-92,97,122H,11-13,18-22,26-28,30,35-36,39-68,71-73H2,1-10H3,(H10-,109,110,111,112,113,114,115,116,117,118,124,125,126,127,129,130,131,132,133,134);13-16,22-24,28,32-33,36-37,67-68,72-73,85-86,88-90,95,119,121H,9-12,17-21,25-27,29,34-35,38-66,69-71,107H2,1-8H3,(H,109,122)(H,110,124)(H,111,129)(H,112,128)(H,113,123)(H,114,126)(H,115,127)(H,116,130,131);13-16,22-24,28,32-33,36-37,67-68,72-73,85-86,88-90,94,117,119H,9-12,17-21,25-27,29,34-35,38-66,69-71,106H2,1-8H3,(H,108,121)(H,109,126)(H,110,125)(H,111,120)(H,112,123)(H,113,124)(H,114,127,128)/p+1/b;108-84+,117-96?;107-84+,115-95?/t75-,87+,88-,90?,91+,92+,97-,105+,106+,107-,108-;73-,85+,86-,88?,89+,90+,95-,103+,104+,105-,106-;73-,85+,86-,88?,89+,90+,94-,102+,103+,104-,105-/m000/s1
• InChIKey: DSEYOPNXNQTIMC-RWSQVZRJSA-O
• XLogP: 27.43
• TPSA: 1364.69 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 75
• Rotatable Bonds: 172
• Heavy Atoms: 421
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5856.38
LogP ≤ 5	27.43
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	75

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The IUPAC name of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (CID 158387161) is (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

What is the SMILES notation for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The canonical SMILES for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is CC(C)[C@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCC/C(=N\CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)C1=NN)NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C#Cc2ccccc21)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)Nc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]3(C)CCC[C@]4(C)c5cc(O)ccc5CC[C@@H]34)[C@@H]1CC2.CCCNC(=O)CCOCCOCCOCCOCC/N=C1\CCCCCC(OCC(=O)NCCCC[C@@H](NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)Nc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)C(C)C)C1=NN.CCCOCCOCCOCCOCCOCC/N=C1\CCCCCC(OCC(=O)NCCCC[C@@H](NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)Nc2ccc3c(c2)[C@@]2(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]2CC3)C(C)C)C1=NN.

What is the InChIKey of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The InChIKey is DSEYOPNXNQTIMC-RWSQVZRJSA-O. The full InChI is InChI=1S/C108H157N13O22.C106H152N12O22.C105H151N11O22/c1-74(2)97(102(132)113-75(3)99(129)116-88(72-122)101(131)114-81-37-33-77-35-40-91-105(4,84(77)69-81)45-21-47-107(91,6)103(133)118-104(134)108(7)48-22-46-106(5)85-70-83(124)38-34-78(85)36-41-92(106)108)117-100(130)87(115-94(126)44-55-137-59-63-141-66-65-139-61-57-135-53-20-26-82(123)39-42-96(128)120-71-80-25-15-14-23-76(80)31-32-79-24-16-17-29-89(79)120)28-18-19-49-111-95(127)73-143-90-30-13-11-12-27-86(98(90)119-109)110-51-56-138-60-64-142-68-67-140-62-58-136-54-43-93(125)112-50-52-121(8,9)10;1-9-48-109-91(122)42-52-133-56-60-137-65-66-139-62-58-135-54-50-108-84-26-11-10-12-29-88(96(84)117-107)140-71-93(124)110-49-18-17-27-85(113-92(123)43-53-134-57-61-138-64-63-136-59-55-132-51-19-25-80(120)38-41-94(125)118-69-78-24-14-13-22-74(78)30-31-77-23-15-16-28-87(77)118)98(127)115-95(72(2)3)100(129)111-73(4)97(126)114-86(70-119)99(128)112-79-36-32-75-34-39-89-103(5,82(75)67-79)44-20-46-105(89,7)101(130)116-102(131)106(8)47-21-45-104(6)83-68-81(121)37-33-76(83)35-40-90(104)106;1-9-49-129-53-57-133-61-65-137-66-64-136-60-56-132-52-48-107-84-26-11-10-12-29-88(95(84)115-106)138-71-92(121)108-47-18-17-27-85(111-91(120)42-51-131-55-59-135-63-62-134-58-54-130-50-19-25-80(118)38-41-93(122)116-69-78-24-14-13-22-74(78)30-31-77-23-15-16-28-87(77)116)97(124)113-94(72(2)3)99(126)109-73(4)96(123)112-86(70-117)98(125)110-79-36-32-75-34-39-89-102(5,82(75)67-79)43-20-45-104(89,7)100(127)114-101(128)105(8)46-21-44-103(6)83-68-81(119)37-33-76(83)35-40-90(103)105/h14-17,23-25,29,33-34,37-38,69-70,74-75,87-88,90-92,97,122H,11-13,18-22,26-28,30,35-36,39-68,71-73H2,1-10H3,(H10-,109,110,111,112,113,114,115,116,117,118,124,125,126,127,129,130,131,132,133,134);13-16,22-24,28,32-33,36-37,67-68,72-73,85-86,88-90,95,119,121H,9-12,17-21,25-27,29,34-35,38-66,69-71,107H2,1-8H3,(H,109,122)(H,110,124)(H,111,129)(H,112,128)(H,113,123)(H,114,126)(H,115,127)(H,116,130,131);13-16,22-24,28,32-33,36-37,67-68,72-73,85-86,88-90,94,117,119H,9-12,17-21,25-27,29,34-35,38-66,69-71,106H2,1-8H3,(H,108,121)(H,109,126)(H,110,125)(H,111,120)(H,112,123)(H,113,124)(H,114,127,128)/p+1/b;108-84+,117-96?;107-84+,115-95?/t75-,87+,88-,90?,91+,92+,97-,105+,106+,107-,108-;73-,85+,86-,88?,89+,90+,95-,103+,104+,105-,106-;73-,85+,86-,88?,89+,90+,94-,102+,103+,104-,105-/m000/s1.

What are the key properties of (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium has a molecular weight of 5856.38 g/mol, XLogP of 27.43, 172 rotatable bonds, 32 hydrogen bond donors, and 75 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-[3-oxo-3-(propylamino)propoxy]ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[2-[2-hydrazinylidene-3-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethylimino]cyclooctyl]oxyacetyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;2-[3-[2-[2-[2-[2-[[3-[2-[[(5R)-5-[3-[2-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(4bS,8S,8aR)-8-[[(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]carbamoyl]-4b,8-dimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]-2-hydrazinylidenecyclooctylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 158387161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).