N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

C349H551F6N19O38P2 — CID 172935754

IUPACN-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC(=O)NCCCCCC(=O)N5C[C@H](OC(=O)CCC(=O)NC)C[C@H]5C)CC[C@]4(C)C3CC[C@@]21C.CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC(=O)NCCCCCC(=O)N5C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]5C)CC[C@]4(C)C3CC[C@@]21C.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCO/N=C2\CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCON(C(=O)C(F)(F)F)C2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1.COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCON(C(=O)C(F)(F)F)C2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C81H150N5O6P.C77H140N4O7.C67H94F3N4O8P.C63H84F3N3O9.C61H83N3O8/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-60-84(61-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)77(87)53-48-68(7)74-51-52-75-73-50-49-70-64-71(54-56-80(70,9)76(73)55-57-81(74,75)10)91-79(89)83-59-43-41-42-47-78(88)85-65-72(63-69(85)8)92-93(90-62-46-58-82)86(66(3)4)67(5)6;1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-57-80(58-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)72(83)50-44-62(3)68-47-48-69-67-46-45-64-60-65(52-54-76(64,5)70(67)53-55-77(68,69)6)88-75(86)79-56-40-38-39-43-73(84)81-61-66(59-63(81)4)87-74(85)51-49-71(82)78-7;1-45(2)17-15-18-48(7)59-31-32-60-58-30-25-52-41-53(33-36-64(52,8)61(58)34-37-65(59,60)9)73(63(76)67(68,69)70)80-40-35-62(75)72-43-57(82-83(81-39-16-38-71)74(46(3)4)47(5)6)42-54(72)44-79-66(49-19-13-12-14-20-49,50-21-26-55(77-10)27-22-50)51-23-28-56(78-11)29-24-51;1-41(2)13-12-14-42(3)53-27-28-54-52-26-21-46-37-47(31-34-60(46,4)55(52)32-35-61(53,54)5)69(59(73)63(64,65)66)77-36-33-57(71)68-39-51(78-58(72)30-29-56(70)67-6)38-48(68)40-76-62(43-15-10-9-11-16-43,44-17-22-49(74-7)23-18-44)45-19-24-50(75-8)25-20-45;1-41(2)13-12-14-42(3)53-27-28-54-52-26-21-46-37-47(31-34-59(46,4)55(52)32-35-60(53,54)5)63-71-36-33-57(66)64-39-51(72-58(67)30-29-56(65)62-6)38-48(64)40-70-61(43-15-10-9-11-16-43,44-17-22-49(68-7)23-18-44)45-19-24-50(69-8)25-20-45/h66-76H,11-57,59-65H2,1-10H3,(H,83,89);62-70H,8-61H2,1-7H3,(H,78,82)(H,79,86);12-14,19-29,45-48,53-54,57-61H,15-18,30-37,39-44H2,1-11H3;9-11,15-25,41-42,47-48,51-55H,12-14,26-40H2,1-8H3,(H,67,70);9-11,15-25,41-42,48,51-55H,12-14,26-40H2,1-8H3,(H,62,65)/b;;;;63-47+/t68-,69-,70-,71-,72-,73?,74-,75?,76?,80+,81-,93?;62-,63-,64-,65-,66-,67?,68-,69?,70?,76+,77-;48-,53?,54+,57-,58?,59-,60?,61?,64+,65-,83?;42-,47?,48+,51-,52?,53-,54?,55?,60+,61-;42-,48+,51-,52?,53-,54?,55?,59+,60-/m11111/s1
InChIKeyQGIAODDADDCABO-PFRSVASXSA-N
MW5797.28 g/mol
LogP82.90
Rot. Bonds171

About N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate

N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (PubChem CID 172935754) has the molecular formula C349H551F6N19O38P2 and a molecular weight of 5797.28 g/mol. Its IUPAC name is N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.

Molecular Properties

Compound NameN-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
PubChem CID172935754
Molecular FormulaC349H551F6N19O38P2
Molecular Weight5797.28 g/mol
Exact Mass5793.11
IUPAC NameN-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC(=O)NCCCCCC(=O)N5C[C@H](OC(=O)CCC(=O)NC)C[C@H]5C)CC[C@]4(C)C3CC[C@@]21C.CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC(=O)NCCCCCC(=O)N5C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]5C)CC[C@]4(C)C3CC[C@@]21C.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCO/N=C2\CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCON(C(=O)C(F)(F)F)C2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1.COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCON(C(=O)C(F)(F)F)C2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C81H150N5O6P.C77H140N4O7.C67H94F3N4O8P.C63H84F3N3O9.C61H83N3O8/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-60-84(61-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)77(87)53-48-68(7)74-51-52-75-73-50-49-70-64-71(54-56-80(70,9)76(73)55-57-81(74,75)10)91-79(89)83-59-43-41-42-47-78(88)85-65-72(63-69(85)8)92-93(90-62-46-58-82)86(66(3)4)67(5)6;1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-57-80(58-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)72(83)50-44-62(3)68-47-48-69-67-46-45-64-60-65(52-54-76(64,5)70(67)53-55-77(68,69)6)88-75(86)79-56-40-38-39-43-73(84)81-61-66(59-63(81)4)87-74(85)51-49-71(82)78-7;1-45(2)17-15-18-48(7)59-31-32-60-58-30-25-52-41-53(33-36-64(52,8)61(58)34-37-65(59,60)9)73(63(76)67(68,69)70)80-40-35-62(75)72-43-57(82-83(81-39-16-38-71)74(46(3)4)47(5)6)42-54(72)44-79-66(49-19-13-12-14-20-49,50-21-26-55(77-10)27-22-50)51-23-28-56(78-11)29-24-51;1-41(2)13-12-14-42(3)53-27-28-54-52-26-21-46-37-47(31-34-60(46,4)55(52)32-35-61(53,54)5)69(59(73)63(64,65)66)77-36-33-57(71)68-39-51(78-58(72)30-29-56(70)67-6)38-48(68)40-76-62(43-15-10-9-11-16-43,44-17-22-49(74-7)23-18-44)45-19-24-50(75-8)25-20-45;1-41(2)13-12-14-42(3)53-27-28-54-52-26-21-46-37-47(31-34-59(46,4)55(52)32-35-60(53,54)5)63-71-36-33-57(66)64-39-51(72-58(67)30-29-56(65)62-6)38-48(64)40-70-61(43-15-10-9-11-16-43,44-17-22-49(68-7)23-18-44)45-19-24-50(69-8)25-20-45/h66-76H,11-57,59-65H2,1-10H3,(H,83,89);62-70H,8-61H2,1-7H3,(H,78,82)(H,79,86);12-14,19-29,45-48,53-54,57-61H,15-18,30-37,39-44H2,1-11H3;9-11,15-25,41-42,47-48,51-55H,12-14,26-40H2,1-8H3,(H,67,70);9-11,15-25,41-42,48,51-55H,12-14,26-40H2,1-8H3,(H,62,65)/b;;;;63-47+/t68-,69-,70-,71-,72-,73?,74-,75?,76?,80+,81-,93?;62-,63-,64-,65-,66-,67?,68-,69?,70?,76+,77-;48-,53?,54+,57-,58?,59-,60?,61?,64+,65-,83?;42-,47?,48+,51-,52?,53-,54?,55?,60+,61-;42-,48+,51-,52?,53-,54?,55?,59+,60-/m11111/s1
InChIKeyQGIAODDADDCABO-PFRSVASXSA-N
XLogP82.90
TPSA639.75 Ų
H-Bond Donors5
H-Bond Acceptors43
Rotatable Bonds171
Heavy Atoms414
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005797.28
LogP ≤ 582.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1043

Analyze N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate with MolForge

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Related Compounds

[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[2-[[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 90948775
4-[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl]oxy-N-methyl-4-phosphanylidenebutanamide
CID 59243573
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-[3-[bis(4-methoxyphenyl)-phenylmethoxy]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
CID 78319523
[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxymethyl]-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamate
CID 140837313
(E)-[3-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-3-oxopropoxy]-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-(2,2,2-trifluoroacetyl)azanium;[(3R,5R)-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]-5-ethylpyrrolidin-3-yl] 4-oxohexanoate;3-[[(3R,5R)-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]-5-ethylpyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile;(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]-[3-[(2R,4R)-2-ethyl-4-(4-oxohexanoyloxy)pyrrolidin-1-yl]-3-oxopropoxy]-(2,2,2-trifluoroacetyl)azanium
CID 172942045
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 87559527
6-amino-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]hexan-1-one;[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 159327654
[(3S,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-1-yl]-6-oxohexyl]carbamate
CID 163900535
[(3S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]hexyl]carbamate
CID 59347313
4-[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]pyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 89115100
[1-[6-[[(10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-4-[1-hydroxy-2,2-bis(4-methoxyphenyl)-2-phenylethyl]pyrrolidin-3-yl] 4-(butylamino)-4-oxobutanoate
CID 88562053
15-[bis(4-methoxyphenyl)-phenylmethoxy]-13-hydroxypentadecan-6-one;[(3R,10S,13S,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-octylcarbamate
CID 158444736

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The IUPAC name of N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate (CID 172935754) is N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate.
What is the SMILES notation for N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The canonical SMILES for N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC(=O)NCCCCCC(=O)N5C[C@H](OC(=O)CCC(=O)NC)C[C@H]5C)CC[C@]4(C)C3CC[C@@]21C.CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CCC2C3CC[C@@H]4C[C@H](OC(=O)NCCCCCC(=O)N5C[C@H](OP(OCCC#N)N(C(C)C)C(C)C)C[C@H]5C)CC[C@]4(C)C3CC[C@@]21C.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCO/N=C2\CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1.CNC(=O)CCC(=O)O[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)N(C(=O)CCON(C(=O)C(F)(F)F)C2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1.COc1ccc(C(OC[C@@H]2C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN2C(=O)CCON(C(=O)C(F)(F)F)C2CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
The InChIKey is QGIAODDADDCABO-PFRSVASXSA-N. The full InChI is InChI=1S/C81H150N5O6P.C77H140N4O7.C67H94F3N4O8P.C63H84F3N3O9.C61H83N3O8/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-60-84(61-45-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)77(87)53-48-68(7)74-51-52-75-73-50-49-70-64-71(54-56-80(70,9)76(73)55-57-81(74,75)10)91-79(89)83-59-43-41-42-47-78(88)85-65-72(63-69(85)8)92-93(90-62-46-58-82)86(66(3)4)67(5)6;1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41-57-80(58-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)72(83)50-44-62(3)68-47-48-69-67-46-45-64-60-65(52-54-76(64,5)70(67)53-55-77(68,69)6)88-75(86)79-56-40-38-39-43-73(84)81-61-66(59-63(81)4)87-74(85)51-49-71(82)78-7;1-45(2)17-15-18-48(7)59-31-32-60-58-30-25-52-41-53(33-36-64(52,8)61(58)34-37-65(59,60)9)73(63(76)67(68,69)70)80-40-35-62(75)72-43-57(82-83(81-39-16-38-71)74(46(3)4)47(5)6)42-54(72)44-79-66(49-19-13-12-14-20-49,50-21-26-55(77-10)27-22-50)51-23-28-56(78-11)29-24-51;1-41(2)13-12-14-42(3)53-27-28-54-52-26-21-46-37-47(31-34-60(46,4)55(52)32-35-61(53,54)5)69(59(73)63(64,65)66)77-36-33-57(71)68-39-51(78-58(72)30-29-56(70)67-6)38-48(68)40-76-62(43-15-10-9-11-16-43,44-17-22-49(74-7)23-18-44)45-19-24-50(75-8)25-20-45;1-41(2)13-12-14-42(3)53-27-28-54-52-26-21-46-37-47(31-34-59(46,4)55(52)32-35-60(53,54)5)63-71-36-33-57(66)64-39-51(72-58(67)30-29-56(65)62-6)38-48(64)40-70-61(43-15-10-9-11-16-43,44-17-22-49(68-7)23-18-44)45-19-24-50(69-8)25-20-45/h66-76H,11-57,59-65H2,1-10H3,(H,83,89);62-70H,8-61H2,1-7H3,(H,78,82)(H,79,86);12-14,19-29,45-48,53-54,57-61H,15-18,30-37,39-44H2,1-11H3;9-11,15-25,41-42,47-48,51-55H,12-14,26-40H2,1-8H3,(H,67,70);9-11,15-25,41-42,48,51-55H,12-14,26-40H2,1-8H3,(H,62,65)/b;;;;63-47+/t68-,69-,70-,71-,72-,73?,74-,75?,76?,80+,81-,93?;62-,63-,64-,65-,66-,67?,68-,69?,70?,76+,77-;48-,53?,54+,57-,58?,59-,60?,61?,64+,65-,83?;42-,47?,48+,51-,52?,53-,54?,55?,60+,61-;42-,48+,51-,52?,53-,54?,55?,59+,60-/m11111/s1.
What are the key properties of N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate?
N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate has a molecular weight of 5797.28 g/mol, XLogP of 82.90, 171 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypyrrolidin-1-yl]-3-oxopropoxy]-N-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-2,2,2-trifluoroacetamide;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[(E)-[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-[3-[[(10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-(2,2,2-trifluoroacetyl)amino]oxypropanoyl]pyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate;[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[6-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-methylpyrrolidin-1-yl]-6-oxohexyl]carbamate;[(3R,5R)-1-[6-[[(3R,5R,10S,13R,17R)-17-[(2R)-5-(dioctadecylamino)-5-oxopentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]hexanoyl]-5-methylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate is sourced from PubChem (CID 172935754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).