2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

C329H516N45O72P+2 — CID 159996682

About 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (PubChem CID 159996682) has the molecular formula C329H516N45O72P+2 and a molecular weight of 6284.96 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• PubChem CID: 159996682
• Molecular Formula: C329H516N45O72P+2
• Molecular Weight: 6284.96 g/mol
• Exact Mass: 6280.78
• IUPAC Name: 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• SMILES: CNCCOCCOCCOCCN1NNC2=C1CCCCCC2OCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)C(=O)N[C@H](C(=O)C[C@@H](C)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)C(C)C.CNCCOCCOCCOCCN1NNC2=C1c1ccccc1CN(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC1CCCCCC3=C1NNN3CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1ccc3c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]1CC3)C(C)C)c1ccccc12.CNCCOCCOCCOCCN1NNC2=C1c1ccccc1CN(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC1CCCCCC3=C1NNN3CCOCCOCCOCCOCCOCCP(=O)(O)O)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1ccc3c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]1CC3)C(C)C)c1ccccc12
• InChI: InChI=1S/C114H174N16O23.C110H167N14O26P.C105H173N15O23/c1-80(2)103(94(132)75-81(3)107(138)119-85-34-30-82-32-36-96-111(4,89(82)76-85)42-21-44-113(96,6)109(140)122-110(141)114(7)45-22-43-112(5)90-77-86(131)35-31-83(90)33-37-97(112)114)121-108(139)91(26-19-20-46-116-101(136)79-153-95-29-14-12-13-28-93-105(95)124-125-128(93)50-57-146-63-69-152-74-72-148-65-59-142-53-40-99(134)117-47-52-130(9,10)11)120-100(135)41-54-143-60-66-149-71-73-151-68-62-145-56-49-118-98(133)38-39-102(137)127-78-84-23-15-16-24-87(84)106-104(88-25-17-18-27-92(88)127)123-126-129(106)51-58-147-64-70-150-67-61-144-55-48-115-8;1-77(2)99(91(126)72-78(3)103(131)114-82-31-27-79-29-33-93-107(4,86(79)73-82)38-18-40-109(93,6)105(133)117-106(134)110(7)41-19-39-108(5)87-74-83(125)32-28-80(87)30-34-94(108)110)116-104(132)88(23-16-17-42-112-97(129)76-150-92-26-11-9-10-25-90-101(92)119-120-123(90)45-50-141-55-60-146-64-65-147-66-67-148-68-69-149-70-71-151(135,136)137)115-96(128)37-47-138-52-57-143-62-63-145-59-54-140-49-44-113-95(127)35-36-98(130)122-75-81-20-12-13-21-84(81)102-100(85-22-14-15-24-89(85)122)118-121-124(102)46-51-142-56-61-144-58-53-139-48-43-111-8;1-75(2)95(86(122)70-76(3)98(127)110-79-31-27-77-29-33-89-102(4,81(77)71-79)37-20-39-104(89,6)100(129)113-101(130)105(7)40-21-38-103(5)82-72-80(121)32-28-78(82)30-34-90(103)105)112-99(128)83(22-18-19-41-107-93(125)73-142-87-25-16-12-14-23-84-96(87)114-116-118(84)46-53-136-59-65-141-69-67-137-60-54-131-48-35-91(123)108-42-47-120(9,10)11)111-92(124)36-49-132-55-61-138-66-68-140-63-57-134-51-44-109-94(126)74-143-88-26-17-13-15-24-85-97(88)115-117-119(85)45-52-135-58-64-139-62-56-133-50-43-106-8/h15-18,23-25,27,30-31,34-35,76-77,80-81,91,95-97,103,115,123-126H,12-14,19-22,26,28-29,32-33,36-75,78-79H2,1-11H3,(H7-,116,117,118,119,120,121,122,131,133,134,135,136,138,139,140,141);12-15,20-22,24,27-28,31-32,73-74,77-78,88,92-94,99,111,118-121,125H,9-11,16-19,23,25-26,29-30,33-72,75-76H2,1-8H3,(H,112,129)(H,113,127)(H,114,131)(H,115,128)(H,116,132)(H,117,133,134)(H2,135,136,137);27-28,31-32,71-72,75-76,83,87-90,95,106,114-117H,12-26,29-30,33-70,73-74H2,1-11H3,(H7-,107,108,109,110,111,112,113,121,123,124,125,126,127,128,129,130)/p+2/t81-,91-,95?,96-,97-,103+,111-,112-,113+,114+;78-,88-,92?,93-,94-,99+,107-,108-,109+,110+;76-,83-,87?,88?,89-,90-,95+,102-,103-,104+,105+/m111/s1
• InChIKey: VVGXZQCOOXFWJB-CYPKQQRYSA-P
• XLogP: 24.45
• TPSA: 1393.89 Ų
• H-Bond Donors: 40
• H-Bond Acceptors: 91
• Rotatable Bonds: 201
• Heavy Atoms: 447
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	6284.96
LogP ≤ 5	24.45
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	91

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (CID 159996682) is 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is CNCCOCCOCCOCCN1NNC2=C1CCCCCC2OCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)C(=O)N[C@H](C(=O)C[C@@H](C)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)C(C)C.CNCCOCCOCCOCCN1NNC2=C1c1ccccc1CN(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC1CCCCCC3=C1NNN3CCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1ccc3c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]1CC3)C(C)C)c1ccccc12.CNCCOCCOCCOCCN1NNC2=C1c1ccccc1CN(C(=O)CCC(=O)NCCOCCOCCOCCOCCC(=O)N[C@H](CCCCNC(=O)COC1CCCCCC3=C1NNN3CCOCCOCCOCCOCCOCCP(=O)(O)O)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)Nc1ccc3c(c1)[C@@]1(C)CCC[C@](C)(C(=O)NC(=O)[C@@]4(C)CCC[C@]5(C)c6cc(O)ccc6CC[C@@H]45)[C@@H]1CC3)C(C)C)c1ccccc12.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The InChIKey is VVGXZQCOOXFWJB-CYPKQQRYSA-P. The full InChI is InChI=1S/C114H174N16O23.C110H167N14O26P.C105H173N15O23/c1-80(2)103(94(132)75-81(3)107(138)119-85-34-30-82-32-36-96-111(4,89(82)76-85)42-21-44-113(96,6)109(140)122-110(141)114(7)45-22-43-112(5)90-77-86(131)35-31-83(90)33-37-97(112)114)121-108(139)91(26-19-20-46-116-101(136)79-153-95-29-14-12-13-28-93-105(95)124-125-128(93)50-57-146-63-69-152-74-72-148-65-59-142-53-40-99(134)117-47-52-130(9,10)11)120-100(135)41-54-143-60-66-149-71-73-151-68-62-145-56-49-118-98(133)38-39-102(137)127-78-84-23-15-16-24-87(84)106-104(88-25-17-18-27-92(88)127)123-126-129(106)51-58-147-64-70-150-67-61-144-55-48-115-8;1-77(2)99(91(126)72-78(3)103(131)114-82-31-27-79-29-33-93-107(4,86(79)73-82)38-18-40-109(93,6)105(133)117-106(134)110(7)41-19-39-108(5)87-74-83(125)32-28-80(87)30-34-94(108)110)116-104(132)88(23-16-17-42-112-97(129)76-150-92-26-11-9-10-25-90-101(92)119-120-123(90)45-50-141-55-60-146-64-65-147-66-67-148-68-69-149-70-71-151(135,136)137)115-96(128)37-47-138-52-57-143-62-63-145-59-54-140-49-44-113-95(127)35-36-98(130)122-75-81-20-12-13-21-84(81)102-100(85-22-14-15-24-89(85)122)118-121-124(102)46-51-142-56-61-144-58-53-139-48-43-111-8;1-75(2)95(86(122)70-76(3)98(127)110-79-31-27-77-29-33-89-102(4,81(77)71-79)37-20-39-104(89,6)100(129)113-101(130)105(7)40-21-38-103(5)82-72-80(121)32-28-78(82)30-34-90(103)105)112-99(128)83(22-18-19-41-107-93(125)73-142-87-25-16-12-14-23-84-96(87)114-116-118(84)46-53-136-59-65-141-69-67-137-60-54-131-48-35-91(123)108-42-47-120(9,10)11)111-92(124)36-49-132-55-61-138-66-68-140-63-57-134-51-44-109-94(126)74-143-88-26-17-13-15-24-85-97(88)115-117-119(85)45-52-135-58-64-139-62-56-133-50-43-106-8/h15-18,23-25,27,30-31,34-35,76-77,80-81,91,95-97,103,115,123-126H,12-14,19-22,26,28-29,32-33,36-75,78-79H2,1-11H3,(H7-,116,117,118,119,120,121,122,131,133,134,135,136,138,139,140,141);12-15,20-22,24,27-28,31-32,73-74,77-78,88,92-94,99,111,118-121,125H,9-11,16-19,23,25-26,29-30,33-72,75-76H2,1-8H3,(H,112,129)(H,113,127)(H,114,131)(H,115,128)(H,116,132)(H,117,133,134)(H2,135,136,137);27-28,31-32,71-72,75-76,83,87-90,95,106,114-117H,12-26,29-30,33-70,73-74H2,1-11H3,(H7-,107,108,109,110,111,112,113,121,123,124,125,126,127,128,129,130)/p+2/t81-,91-,95?,96-,97-,103+,111-,112-,113+,114+;78-,88-,92?,93-,94-,99+,107-,108-,109+,110+;76-,83-,87?,88?,89-,90-,95+,102-,103-,104+,105+/m111/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium has a molecular weight of 6284.96 g/mol, XLogP of 24.45, 201 rotatable bonds, 40 hydrogen bond donors, and 91 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[2-[[1-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-4-yl]oxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium;2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylphosphonic acid;2-[3-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(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]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[2-[[4-[3-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-2-oxoethoxy]-2,3,4,5,6,7,8,9-octahydrocycloocta[d]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 159996682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).