2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate

C300H437N34O74PS — CID 157172527

About 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate

2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate (PubChem CID 157172527) has the molecular formula C300H437N34O74PS and a molecular weight of 5767.00 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate
• PubChem CID: 157172527
• Molecular Formula: C300H437N34O74PS
• Molecular Weight: 5767.00 g/mol
• Exact Mass: 5763.09
• IUPAC Name: 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate
• SMILES: CC(C)[C@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C2=C(NNN2C)c2ccccc21)C(=O)C[C@@H](C)C(=O)N[C@@H](CO)C(=O)Cc1ccc2c(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.CC(C)[C@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCOCCP(=O)(O)O)NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C2=C(NNN2C)c2ccccc21)C(=O)C[C@@H](C)C(=O)N[C@@H](CO)C(=O)Cc1ccc2c(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.CC1CC(=O)N(CCOCCOCCOCCOCCC(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N[C@@H](CO)C(=O)Cc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)C(C)C)C1=O
• InChI: InChI=1S/C108H157N13O25S.C107H157N12O25P.C85H123N9O24/c1-72(2)97(89(126)65-73(3)101(131)112-85(70-122)88(125)67-74-29-30-75-32-36-91-105(4,82(75)66-74)41-19-43-107(91,6)103(133)114-104(134)108(7)44-20-42-106(5)83-68-79(124)34-31-76(83)33-37-92(106)108)113-102(132)84(25-16-17-45-109-95(129)71-146-90-28-11-9-10-27-87-99(90)116-118-121(87)47-51-141-55-59-145-63-62-143-57-53-139-49-39-93(127)110-46-64-147(135,136)137)111-94(128)40-50-140-54-58-144-61-60-142-56-52-138-48-18-22-78(123)35-38-96(130)120-69-77-21-12-13-23-80(77)100-98(115-117-119(100)8)81-24-14-15-26-86(81)120;1-72(2)96(89(124)65-73(3)100(128)110-85(70-120)88(123)67-74-29-30-75-32-36-91-104(4,82(75)66-74)40-19-42-106(91,6)102(130)112-103(131)107(7)43-20-41-105(5)83-68-79(122)34-31-76(83)33-37-92(105)107)111-101(129)84(25-16-17-44-108-94(126)71-144-90-28-11-9-10-27-87-98(90)114-116-119(87)45-48-137-51-54-140-57-58-141-59-60-142-61-62-143-63-64-145(132,133)134)109-93(125)39-47-136-50-53-139-56-55-138-52-49-135-46-18-22-78(121)35-38-95(127)118-69-77-21-12-13-23-80(77)99-97(113-115-117(99)8)81-24-14-15-26-86(81)118;1-50(2)72(92-76(108)61(22-25-69(102)88-46-65(100)73(105)74(106)66(101)48-96)90-70(103)26-33-114-35-37-116-39-40-117-38-36-115-34-32-94-71(104)41-51(3)77(94)109)64(99)44-56(11-8-31-87-80(86)112)75(107)89-57-19-13-52(14-20-57)49-118-81(113)91-62(47-95)63(98)43-53-12-15-54-17-23-67-82(4,59(54)42-53)27-9-29-84(67,6)78(110)93-79(111)85(7)30-10-28-83(5)60-45-58(97)21-16-55(60)18-24-68(83)85/h12-15,21,23-24,26,29-31,34,66,68,72-73,84-85,90-92,97,115-118,122,124H,9-11,16-20,22,25,27-28,32-33,35-65,67,69-71H2,1-8H3,(H,109,129)(H,110,127)(H,111,128)(H,112,131)(H,113,132)(H,114,133,134)(H,135,136,137);12-15,21,23-24,26,29-31,34,66,68,72-73,84-85,90-92,96,113-116,120,122H,9-11,16-20,22,25,27-28,32-33,35-65,67,69-71H2,1-8H3,(H,108,126)(H,109,125)(H,110,128)(H,111,129)(H,112,130,131)(H2,132,133,134);12-16,19-21,42,45,50-51,56,61-62,65-68,72-74,95-97,100-101,105-106H,8-11,17-18,22-41,43-44,46-49H2,1-7H3,(H,88,102)(H,89,107)(H,90,103)(H,91,113)(H,92,108)(H3,86,87,112)(H,93,110,111)/t73-,84-,85+,90?,91-,92-,97+,105-,106-,107+,108+;73-,84-,85+,90?,91-,92-,96+,104-,105-,106+,107+;51?,56-,61-,62+,65+,66-,67-,68-,72+,73-,74-,82-,83-,84+,85+/m111/s1
• InChIKey: ANQGPOAXVPRFOF-GKJBQRHPSA-N
• XLogP: 19.95
• TPSA: 1480.74 Ų
• H-Bond Donors: 41
• H-Bond Acceptors: 83
• Rotatable Bonds: 166
• Heavy Atoms: 410
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5767.00
LogP ≤ 5	19.95
H-Bond Donors ≤ 5	41
H-Bond Acceptors ≤ 10	83

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate?

The IUPAC name of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate (CID 157172527) is 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCC(=O)NCCS(=O)(=O)O)NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C2=C(NNN2C)c2ccccc21)C(=O)C[C@@H](C)C(=O)N[C@@H](CO)C(=O)Cc1ccc2c(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.CC(C)[C@H](NC(=O)[C@@H](CCCCNC(=O)COC1CCCCCC2=C1NNN2CCOCCOCCOCCOCCOCCP(=O)(O)O)NC(=O)CCOCCOCCOCCOCCCC(=O)CCC(=O)N1Cc2ccccc2C2=C(NNN2C)c2ccccc21)C(=O)C[C@@H](C)C(=O)N[C@@H](CO)C(=O)Cc1ccc2c(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.CC1CC(=O)N(CCOCCOCCOCCOCCC(=O)N[C@H](CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N[C@@H](CO)C(=O)Cc3ccc4c(c3)[C@@]3(C)CCC[C@](C)(C(=O)NC(=O)[C@@]5(C)CCC[C@]6(C)c7cc(O)ccc7CC[C@@H]56)[C@@H]3CC4)cc2)C(C)C)C1=O.

What is the InChIKey of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate?

The InChIKey is ANQGPOAXVPRFOF-GKJBQRHPSA-N. The full InChI is InChI=1S/C108H157N13O25S.C107H157N12O25P.C85H123N9O24/c1-72(2)97(89(126)65-73(3)101(131)112-85(70-122)88(125)67-74-29-30-75-32-36-91-105(4,82(75)66-74)41-19-43-107(91,6)103(133)114-104(134)108(7)44-20-42-106(5)83-68-79(124)34-31-76(83)33-37-92(106)108)113-102(132)84(25-16-17-45-109-95(129)71-146-90-28-11-9-10-27-87-99(90)116-118-121(87)47-51-141-55-59-145-63-62-143-57-53-139-49-39-93(127)110-46-64-147(135,136)137)111-94(128)40-50-140-54-58-144-61-60-142-56-52-138-48-18-22-78(123)35-38-96(130)120-69-77-21-12-13-23-80(77)100-98(115-117-119(100)8)81-24-14-15-26-86(81)120;1-72(2)96(89(124)65-73(3)100(128)110-85(70-120)88(123)67-74-29-30-75-32-36-91-104(4,82(75)66-74)40-19-42-106(91,6)102(130)112-103(131)107(7)43-20-41-105(5)83-68-79(122)34-31-76(83)33-37-92(105)107)111-101(129)84(25-16-17-44-108-94(126)71-144-90-28-11-9-10-27-87-98(90)114-116-119(87)45-48-137-51-54-140-57-58-141-59-60-142-61-62-143-63-64-145(132,133)134)109-93(125)39-47-136-50-53-139-56-55-138-52-49-135-46-18-22-78(121)35-38-95(127)118-69-77-21-12-13-23-80(77)99-97(113-115-117(99)8)81-24-14-15-26-86(81)118;1-50(2)72(92-76(108)61(22-25-69(102)88-46-65(100)73(105)74(106)66(101)48-96)90-70(103)26-33-114-35-37-116-39-40-117-38-36-115-34-32-94-71(104)41-51(3)77(94)109)64(99)44-56(11-8-31-87-80(86)112)75(107)89-57-19-13-52(14-20-57)49-118-81(113)91-62(47-95)63(98)43-53-12-15-54-17-23-67-82(4,59(54)42-53)27-9-29-84(67,6)78(110)93-79(111)85(7)30-10-28-83(5)60-45-58(97)21-16-55(60)18-24-68(83)85/h12-15,21,23-24,26,29-31,34,66,68,72-73,84-85,90-92,97,115-118,122,124H,9-11,16-20,22,25,27-28,32-33,35-65,67,69-71H2,1-8H3,(H,109,129)(H,110,127)(H,111,128)(H,112,131)(H,113,132)(H,114,133,134)(H,135,136,137);12-15,21,23-24,26,29-31,34,66,68,72-73,84-85,90-92,96,113-116,120,122H,9-11,16-20,22,25,27-28,32-33,35-65,67,69-71H2,1-8H3,(H,108,126)(H,109,125)(H,110,128)(H,111,129)(H,112,130,131)(H2,132,133,134);12-16,19-21,42,45,50-51,56,61-62,65-68,72-74,95-97,100-101,105-106H,8-11,17-18,22-41,43-44,46-49H2,1-7H3,(H,88,102)(H,89,107)(H,90,103)(H,91,113)(H,92,108)(H3,86,87,112)(H,93,110,111)/t73-,84-,85+,90?,91-,92-,97+,105-,106-,107+,108+;73-,84-,85+,90?,91-,92-,96+,104-,105-,106+,107+;51?,56-,61-,62+,65+,66-,67-,68-,72+,73-,74-,82-,83-,84+,85+/m111/s1.

What are the key properties of 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate?

2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate has a molecular weight of 5767.00 g/mol, XLogP of 19.95, 166 rotatable bonds, 41 hydrogen bond donors, and 83 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[2-[2-[4-[2-[[(5R)-6-[[(3S,6R)-7-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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-[[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]amino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-5-[3-[2-[2-[2-[7-(3-methyl-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)-4,7-dioxoheptoxy]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]ethanesulfonic acid;[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[[(2R)-2-[3-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxo-5-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pentanoyl]amino]-4-oxoheptanoyl]amino]phenyl]methyl N-[(2S)-4-[(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]-1-hydroxy-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 157172527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).