(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

C178H290F6N12O20P2+2 — CID 172942045

IUPAC(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
SMILESCCC(=O)CCC(=O)O[C@@H]1C[C@@H](CC)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.CCC(=O)CCC(=O)O[C@@H]1C[C@@H](CC)N(C(=O)CCO/[N+](C(=O)C(F)(F)F)=C2\CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1.CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CCO/N=C1\CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CCO/[N+](C(=O)C(F)(F)F)=C1\CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C47H77F3N4O5P.C45H77N4O4P.C44H68F3N2O6.C42H68N2O5/c1-11-36-29-38(59-60(58-26-13-25-51)54(32(4)5)33(6)7)30-52(36)43(55)22-27-57-53(44(56)47(48,49)50)37-20-23-45(9)35(28-37)16-17-39-41-19-18-40(34(8)15-12-14-31(2)3)46(41,10)24-21-42(39)45;1-11-37-29-38(53-54(52-26-13-25-46)49(32(4)5)33(6)7)30-48(37)43(50)22-27-51-47-36-20-23-44(9)35(28-36)16-17-39-41-19-18-40(34(8)15-12-14-31(2)3)45(41,10)24-21-42(39)44;1-8-31-26-34(55-40(52)18-14-33(50)9-2)27-48(31)39(51)21-24-54-49(41(53)44(45,46)47)32-19-22-42(6)30(25-32)13-15-35-37-17-16-36(29(5)12-10-11-28(3)4)43(37,7)23-20-38(35)42;1-8-32-26-34(49-40(47)18-14-33(45)9-2)27-44(32)39(46)21-24-48-43-31-19-22-41(6)30(25-31)13-15-35-37-17-16-36(29(5)12-10-11-28(3)4)42(37,7)23-20-38(35)41/h16,31-34,36,38-42H,11-15,17-24,26-30H2,1-10H3;16,31-34,37-42H,11-15,17-24,26-30H2,1-10H3;13,28-29,31,34-38H,8-12,14-27H2,1-7H3;13,28-29,32,34-38H,8-12,14-27H2,1-7H3/q+1;;+1;/b53-37+;47-36+;49-32+;43-31+/t34-,36-,38-,39?,40-,41?,42?,45+,46-,60?;34-,37-,38-,39?,40-,41?,42?,44+,45-,54?;29-,31-,34-,35?,36-,37?,38?,42+,43-;29-,32-,34-,35?,36-,37?,38?,41+,42-/m1111/s1
InChIKeyZTFZIONDASKCFM-SRGKIWODSA-N
MW3094.28 g/mol
LogP42.07
Rot. Bonds66

About (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

(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 (PubChem CID 172942045) has the molecular formula C178H290F6N12O20P2+2 and a molecular weight of 3094.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172942045
Molecular FormulaC178H290F6N12O20P2+2
Molecular Weight3094.28 g/mol
Exact Mass3092.14
IUPAC Name(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
SMILESCCC(=O)CCC(=O)O[C@@H]1C[C@@H](CC)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.CCC(=O)CCC(=O)O[C@@H]1C[C@@H](CC)N(C(=O)CCO/[N+](C(=O)C(F)(F)F)=C2\CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1.CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CCO/N=C1\CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CCO/[N+](C(=O)C(F)(F)F)=C1\CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1
InChIInChI=1S/C47H77F3N4O5P.C45H77N4O4P.C44H68F3N2O6.C42H68N2O5/c1-11-36-29-38(59-60(58-26-13-25-51)54(32(4)5)33(6)7)30-52(36)43(55)22-27-57-53(44(56)47(48,49)50)37-20-23-45(9)35(28-37)16-17-39-41-19-18-40(34(8)15-12-14-31(2)3)46(41,10)24-21-42(39)45;1-11-37-29-38(53-54(52-26-13-25-46)49(32(4)5)33(6)7)30-48(37)43(50)22-27-51-47-36-20-23-44(9)35(28-36)16-17-39-41-19-18-40(34(8)15-12-14-31(2)3)45(41,10)24-21-42(39)44;1-8-31-26-34(55-40(52)18-14-33(50)9-2)27-48(31)39(51)21-24-54-49(41(53)44(45,46)47)32-19-22-42(6)30(25-32)13-15-35-37-17-16-36(29(5)12-10-11-28(3)4)43(37,7)23-20-38(35)42;1-8-32-26-34(49-40(47)18-14-33(45)9-2)27-44(32)39(46)21-24-48-43-31-19-22-41(6)30(25-31)13-15-35-37-17-16-36(29(5)12-10-11-28(3)4)42(37,7)23-20-38(35)41/h16,31-34,36,38-42H,11-15,17-24,26-30H2,1-10H3;16,31-34,37-42H,11-15,17-24,26-30H2,1-10H3;13,28-29,31,34-38H,8-12,14-27H2,1-7H3;13,28-29,32,34-38H,8-12,14-27H2,1-7H3/q+1;;+1;/b53-37+;47-36+;49-32+;43-31+/t34-,36-,38-,39?,40-,41?,42?,45+,46-,60?;34-,37-,38-,39?,40-,41?,42?,44+,45-,54?;29-,31-,34-,35?,36-,37?,38?,42+,43-;29-,32-,34-,35?,36-,37?,38?,41+,42-/m1111/s1
InChIKeyZTFZIONDASKCFM-SRGKIWODSA-N
XLogP42.07
TPSA360.76 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds66
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003094.28
LogP ≤ 542.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze (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 with MolForge

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Related Compounds

(E)-[2-[(2R,4R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-ethylpyrrolidin-1-yl]-2-oxoethoxy]-[(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]-(2,2,2-trifluoroacetyl)azanium
CID 159137329
(E)-3-[1-[(2R,5R)-4-[[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]methyl]-5-ethyloxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[(5S)-5-[4-(2-methylpropyl)phenyl]-4-oxohexyl]prop-2-enamide;[(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;[(2R,5R)-2-ethyl-5-[5-[(E)-3-[[(5S)-5-[4-(2-methylpropyl)phenyl]-4-oxohexyl]amino]-3-oxoprop-1-enyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 172947132
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
3-[[(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]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 10929980
[(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] 4-[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybutan-2-ylamino]-4-oxobutanoate
CID 58122886
3-[[(3R,5R)-1-[10-[[(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]disulfanyl]-8-oxodecanoyl]-5-(tritiomethyl)pyrrolidin-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 165050962
(E,10R,13R,17R)-N-ethoxy-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-imine
CID 134331006
[(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
[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] 4-oxohexanoate
CID 163760798
[(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
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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC(=O)CCC(=O)O[C@@H]1C[C@@H](CC)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.CCC(=O)CCC(=O)O[C@@H]1C[C@@H](CC)N(C(=O)CCO/[N+](C(=O)C(F)(F)F)=C2\CC[C@@]3(C)C(=CCC4C3CC[C@@]3(C)C4CC[C@@H]3[C@H](C)CCCC(C)C)C2)C1.CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CCO/N=C1\CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.CC[C@@H]1C[C@@H](OP(OCCC#N)N(C(C)C)C(C)C)CN1C(=O)CCO/[N+](C(=O)C(F)(F)F)=C1\CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2[C@H](C)CCCC(C)C)C1.
What is the InChIKey of (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?
The InChIKey is ZTFZIONDASKCFM-SRGKIWODSA-N. The full InChI is InChI=1S/C47H77F3N4O5P.C45H77N4O4P.C44H68F3N2O6.C42H68N2O5/c1-11-36-29-38(59-60(58-26-13-25-51)54(32(4)5)33(6)7)30-52(36)43(55)22-27-57-53(44(56)47(48,49)50)37-20-23-45(9)35(28-37)16-17-39-41-19-18-40(34(8)15-12-14-31(2)3)46(41,10)24-21-42(39)45;1-11-37-29-38(53-54(52-26-13-25-46)49(32(4)5)33(6)7)30-48(37)43(50)22-27-51-47-36-20-23-44(9)35(28-36)16-17-39-41-19-18-40(34(8)15-12-14-31(2)3)45(41,10)24-21-42(39)44;1-8-31-26-34(55-40(52)18-14-33(50)9-2)27-48(31)39(51)21-24-54-49(41(53)44(45,46)47)32-19-22-42(6)30(25-32)13-15-35-37-17-16-36(29(5)12-10-11-28(3)4)43(37,7)23-20-38(35)42;1-8-32-26-34(49-40(47)18-14-33(45)9-2)27-44(32)39(46)21-24-48-43-31-19-22-41(6)30(25-31)13-15-35-37-17-16-36(29(5)12-10-11-28(3)4)42(37,7)23-20-38(35)41/h16,31-34,36,38-42H,11-15,17-24,26-30H2,1-10H3;16,31-34,37-42H,11-15,17-24,26-30H2,1-10H3;13,28-29,31,34-38H,8-12,14-27H2,1-7H3;13,28-29,32,34-38H,8-12,14-27H2,1-7H3/q+1;;+1;/b53-37+;47-36+;49-32+;43-31+/t34-,36-,38-,39?,40-,41?,42?,45+,46-,60?;34-,37-,38-,39?,40-,41?,42?,44+,45-,54?;29-,31-,34-,35?,36-,37?,38?,42+,43-;29-,32-,34-,35?,36-,37?,38?,41+,42-/m1111/s1.
What are the key properties of (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?
(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 has a molecular weight of 3094.28 g/mol, XLogP of 42.07, 66 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172942045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).