[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate

C138H189F3N11O50P3Si2 — CID 159835793

IUPAC[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)OC1[C@@H](COC(=O)NCCN)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)OC1[C@@H](COC(=O)NCCNC(=O)COC2C#CCCCCC2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)OC1[C@@H](COC(=O)Oc2ccc([N+](=O)[O-])cc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O[Si](C)(C)C(C)(C)C.O=C(O)COC1C#CCCCCC1
InChIInChI=1S/C44H58FN4O16P.C44H57FN3O17PSi.C40H60FN4O14PSi.C10H14O3/c1-25-19-30-29-12-11-26-20-27(50)13-15-41(26,2)43(29,45)32(51)21-42(30,3)44(25,58)33(52)23-63-66(59,60)65-37-31(64-38(36(37)55)49-18-14-34(53)48-39(49)56)22-62-40(57)47-17-16-46-35(54)24-61-28-9-7-5-4-6-8-10-28;1-24-19-30-29-14-9-25-20-27(49)15-17-41(25,5)43(29,45)32(50)21-42(30,6)44(24,55)33(51)23-61-66(58,59)64-35-31(22-60-39(54)62-28-12-10-26(11-13-28)48(56)57)63-37(47-18-16-34(52)46-38(47)53)36(35)65-67(7,8)40(2,3)4;1-22-17-26-25-10-9-23-18-24(46)11-13-37(23,5)39(25,41)28(47)19-38(26,6)40(22,52)29(48)21-56-60(53,54)58-31-27(20-55-35(51)43-15-14-42)57-33(45-16-12-30(49)44-34(45)50)32(31)59-61(7,8)36(2,3)4;11-10(12)8-13-9-6-4-2-1-3-5-7-9/h13-15,18,20,25,28-32,36-38,51,55,58H,4-7,9,11-12,16-17,19,21-24H2,1-3H3,(H,46,54)(H,47,57)(H,59,60)(H,48,53,56);10-13,15-18,20,24,29-32,35-37,50,55H,9,14,19,21-23H2,1-8H3,(H,58,59)(H,46,52,53);11-13,16,18,22,25-28,31-33,47,52H,9-10,14-15,17,19-21,42H2,1-8H3,(H,43,51)(H,53,54)(H,44,49,50);9H,1-4,6,8H2,(H,11,12)/t25-,28?,29+,30+,31-,32+,36+,37?,38-,41+,42+,43+,44+;24-,29+,30+,31-,32+,35?,36+,37-,41+,42+,43+,44+;22-,25+,26+,27-,28+,31?,32+,33-,37+,38+,39+,40+;/m111./s1
InChIKeyNOAZUNXDJNXOTB-RSFUNEDKSA-N
MW3008.14 g/mol
LogP11.13
Rot. Bonds44

About [(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate

[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate (PubChem CID 159835793) has the molecular formula C138H189F3N11O50P3Si2 and a molecular weight of 3008.14 g/mol. Its IUPAC name is [(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate
PubChem CID159835793
Molecular FormulaC138H189F3N11O50P3Si2
Molecular Weight3008.14 g/mol
Exact Mass3006.13
IUPAC Name[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate
SMILESC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)OC1[C@@H](COC(=O)NCCN)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)OC1[C@@H](COC(=O)NCCNC(=O)COC2C#CCCCCC2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)OC1[C@@H](COC(=O)Oc2ccc([N+](=O)[O-])cc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O[Si](C)(C)C(C)(C)C.O=C(O)COC1C#CCCCCC1
InChIInChI=1S/C44H58FN4O16P.C44H57FN3O17PSi.C40H60FN4O14PSi.C10H14O3/c1-25-19-30-29-12-11-26-20-27(50)13-15-41(26,2)43(29,45)32(51)21-42(30,3)44(25,58)33(52)23-63-66(59,60)65-37-31(64-38(36(37)55)49-18-14-34(53)48-39(49)56)22-62-40(57)47-17-16-46-35(54)24-61-28-9-7-5-4-6-8-10-28;1-24-19-30-29-14-9-25-20-27(49)15-17-41(25,5)43(29,45)32(50)21-42(30,6)44(24,55)33(51)23-61-66(58,59)64-35-31(22-60-39(54)62-28-12-10-26(11-13-28)48(56)57)63-37(47-18-16-34(52)46-38(47)53)36(35)65-67(7,8)40(2,3)4;1-22-17-26-25-10-9-23-18-24(46)11-13-37(23,5)39(25,41)28(47)19-38(26,6)40(22,52)29(48)21-56-60(53,54)58-31-27(20-55-35(51)43-15-14-42)57-33(45-16-12-30(49)44-34(45)50)32(31)59-61(7,8)36(2,3)4;11-10(12)8-13-9-6-4-2-1-3-5-7-9/h13-15,18,20,25,28-32,36-38,51,55,58H,4-7,9,11-12,16-17,19,21-24H2,1-3H3,(H,46,54)(H,47,57)(H,59,60)(H,48,53,56);10-13,15-18,20,24,29-32,35-37,50,55H,9,14,19,21-23H2,1-8H3,(H,58,59)(H,46,52,53);11-13,16,18,22,25-28,31-33,47,52H,9-10,14-15,17,19-21,42H2,1-8H3,(H,43,51)(H,53,54)(H,44,49,50);9H,1-4,6,8H2,(H,11,12)/t25-,28?,29+,30+,31-,32+,36+,37?,38-,41+,42+,43+,44+;24-,29+,30+,31-,32+,35?,36+,37-,41+,42+,43+,44+;22-,25+,26+,27-,28+,31?,32+,33-,37+,38+,39+,40+;/m111./s1
InChIKeyNOAZUNXDJNXOTB-RSFUNEDKSA-N
XLogP11.13
TPSA888.25 Ų
H-Bond Donors18
H-Bond Acceptors50
Rotatable Bonds44
Heavy Atoms207
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003008.14
LogP ≤ 511.13
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1050

Analyze [(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate with MolForge

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Related Compounds

[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate
CID 144939514
CID 161467184
CID 161467184
[2-[(8S,9R,10S,11S,13S,14R,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 26604450
[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl-methylamino]ethylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonylamino]butanoate
CID 158593811
N,N'-dibenzylethane-1,2-diamine;[2-[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
CID 56842499
6-[[2-[(9R,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylamino]hexyl (4-nitrophenyl) carbonate
CID 91474863
(8R,9S,10S,11S,13R,14R,16S,17S)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124935817
(8S,10S,13S,14S,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;hydrochloride
CID 24820728
(8S,9R,10S,11S,13S,14S,16R,17R)-17-(2-aminoacetyl)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;2,2,2-trifluoroacetic acid
CID 175850229
[2-[(8S,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91365153
[2-[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 91884660
[2-[(8S,9R,10S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 5284539

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate?
The IUPAC name of [(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate (CID 159835793) is [(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate.
What is the SMILES notation for [(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate?
The canonical SMILES for [(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)OC1[C@@H](COC(=O)NCCN)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O[Si](C)(C)C(C)(C)C.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)OC1[C@@H](COC(=O)NCCNC(=O)COC2C#CCCCCC2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O.C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)OC1[C@@H](COC(=O)Oc2ccc([N+](=O)[O-])cc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1O[Si](C)(C)C(C)(C)C.O=C(O)COC1C#CCCCCC1.
What is the InChIKey of [(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate?
The InChIKey is NOAZUNXDJNXOTB-RSFUNEDKSA-N. The full InChI is InChI=1S/C44H58FN4O16P.C44H57FN3O17PSi.C40H60FN4O14PSi.C10H14O3/c1-25-19-30-29-12-11-26-20-27(50)13-15-41(26,2)43(29,45)32(51)21-42(30,3)44(25,58)33(52)23-63-66(59,60)65-37-31(64-38(36(37)55)49-18-14-34(53)48-39(49)56)22-62-40(57)47-17-16-46-35(54)24-61-28-9-7-5-4-6-8-10-28;1-24-19-30-29-14-9-25-20-27(49)15-17-41(25,5)43(29,45)32(50)21-42(30,6)44(24,55)33(51)23-61-66(58,59)64-35-31(22-60-39(54)62-28-12-10-26(11-13-28)48(56)57)63-37(47-18-16-34(52)46-38(47)53)36(35)65-67(7,8)40(2,3)4;1-22-17-26-25-10-9-23-18-24(46)11-13-37(23,5)39(25,41)28(47)19-38(26,6)40(22,52)29(48)21-56-60(53,54)58-31-27(20-55-35(51)43-15-14-42)57-33(45-16-12-30(49)44-34(45)50)32(31)59-61(7,8)36(2,3)4;11-10(12)8-13-9-6-4-2-1-3-5-7-9/h13-15,18,20,25,28-32,36-38,51,55,58H,4-7,9,11-12,16-17,19,21-24H2,1-3H3,(H,46,54)(H,47,57)(H,59,60)(H,48,53,56);10-13,15-18,20,24,29-32,35-37,50,55H,9,14,19,21-23H2,1-8H3,(H,58,59)(H,46,52,53);11-13,16,18,22,25-28,31-33,47,52H,9-10,14-15,17,19-21,42H2,1-8H3,(H,43,51)(H,53,54)(H,44,49,50);9H,1-4,6,8H2,(H,11,12)/t25-,28?,29+,30+,31-,32+,36+,37?,38-,41+,42+,43+,44+;24-,29+,30+,31-,32+,35?,36+,37-,41+,42+,43+,44+;22-,25+,26+,27-,28+,31?,32+,33-,37+,38+,39+,40+;/m111./s1.
What are the key properties of [(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate?
[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate has a molecular weight of 3008.14 g/mol, XLogP of 11.13, 44 rotatable bonds, 18 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl N-(2-aminoethyl)carbamate;[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methyl (4-nitrophenyl) carbonate;2-cyclooct-2-yn-1-yloxyacetic acid;[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-[[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methyl N-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethyl]carbamate is sourced from PubChem (CID 159835793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).