10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate

C173H230N12O50S6 — CID 159878487

IUPAC10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.C=C(C)C(=O)OCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.C=C(C)C(=O)OCCOC.C=C(C)C(=O)OCCOc1ccc(C(=O)NC)c(O)c1.CC(C)(CCC(=O)O)SC(=S)c1ccccc1.[C-]#[N+]C(C)(CCC(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(SC(=S)c1ccccc1)C(=O)OCC)C(=O)OCNC(=C)N)C(=O)OCCOc1ccc(C(=O)NO)c(O)c1)C(=O)OCCOC.[C-]#[N+]C(C)(CCC(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(SC(=S)c1ccccc1)C(=O)OCC)C(=O)OCNC(=C)NC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(C(=O)NOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1)C(=O)OCCOC
InChIInChI=1S/C70H84N4O17S2.C46H62N4O15S2.C17H29N3O6.C14H17NO5.C13H16O2S2.C7H12O3.C6H10O2/c1-13-85-62(82)69(10,93-58(92)49-26-18-14-19-27-49)46-67(8,61(81)89-47-72-48(2)73-63(83)90-64(3,4)5)44-65(6,43-66(7,60(80)87-39-38-84-12)45-68(9,71-11)37-36-56(76)77)59(79)88-41-40-86-53-34-35-54(55(75)42-53)57(78)74-91-70(50-28-20-15-21-29-50,51-30-22-16-23-31-51)52-32-24-17-25-33-52;1-10-61-41(58)46(7,67-37(66)31-14-12-11-13-15-31)28-44(5,40(57)65-29-49-30(2)47)26-42(3,38(55)64-23-22-62-32-16-17-33(34(51)24-32)36(54)50-59)25-43(4,39(56)63-21-20-60-9)27-45(6,48-8)19-18-35(52)53;1-11(2)12(21)24-10-9-18-13(19-14(22)25-16(3,4)5)20-15(23)26-17(6,7)8;1-9(2)14(18)20-7-6-19-10-4-5-11(12(16)8-10)13(17)15-3;1-13(2,9-8-11(14)15)17-12(16)10-6-4-3-5-7-10;1-6(2)7(8)10-5-4-9-3;1-4-8-6(7)5(2)3/h14-35,42,72,75H,2,13,36-41,43-47H2,1,3-10,12H3,(H,73,83)(H,74,78)(H,76,77);11-17,24,49,51,59H,2,10,18-23,25-29,47H2,1,3-7,9H3,(H,50,54)(H,52,53);1,9-10H2,2-8H3,(H2,18,19,20,22,23);4-5,8,16H,1,6-7H2,2-3H3,(H,15,17);3-7H,8-9H2,1-2H3,(H,14,15);1,4-5H2,2-3H3;2,4H2,1,3H3
InChIKeyNTFKKWVDWQQHAF-UHFFFAOYSA-N
MW3470.18 g/mol
LogP26.87
Rot. Bonds85

About 10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate

10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate (PubChem CID 159878487) has the molecular formula C173H230N12O50S6 and a molecular weight of 3470.18 g/mol. Its IUPAC name is 10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
PubChem CID159878487
Molecular FormulaC173H230N12O50S6
Molecular Weight3470.18 g/mol
Exact Mass3467.41
IUPAC Name10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC.C=C(C)C(=O)OCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.C=C(C)C(=O)OCCOC.C=C(C)C(=O)OCCOc1ccc(C(=O)NC)c(O)c1.CC(C)(CCC(=O)O)SC(=S)c1ccccc1.[C-]#[N+]C(C)(CCC(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(SC(=S)c1ccccc1)C(=O)OCC)C(=O)OCNC(=C)N)C(=O)OCCOc1ccc(C(=O)NO)c(O)c1)C(=O)OCCOC.[C-]#[N+]C(C)(CCC(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(SC(=S)c1ccccc1)C(=O)OCC)C(=O)OCNC(=C)NC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(C(=O)NOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1)C(=O)OCCOC
InChIInChI=1S/C70H84N4O17S2.C46H62N4O15S2.C17H29N3O6.C14H17NO5.C13H16O2S2.C7H12O3.C6H10O2/c1-13-85-62(82)69(10,93-58(92)49-26-18-14-19-27-49)46-67(8,61(81)89-47-72-48(2)73-63(83)90-64(3,4)5)44-65(6,43-66(7,60(80)87-39-38-84-12)45-68(9,71-11)37-36-56(76)77)59(79)88-41-40-86-53-34-35-54(55(75)42-53)57(78)74-91-70(50-28-20-15-21-29-50,51-30-22-16-23-31-51)52-32-24-17-25-33-52;1-10-61-41(58)46(7,67-37(66)31-14-12-11-13-15-31)28-44(5,40(57)65-29-49-30(2)47)26-42(3,38(55)64-23-22-62-32-16-17-33(34(51)24-32)36(54)50-59)25-43(4,39(56)63-21-20-60-9)27-45(6,48-8)19-18-35(52)53;1-11(2)12(21)24-10-9-18-13(19-14(22)25-16(3,4)5)20-15(23)26-17(6,7)8;1-9(2)14(18)20-7-6-19-10-4-5-11(12(16)8-10)13(17)15-3;1-13(2,9-8-11(14)15)17-12(16)10-6-4-3-5-7-10;1-6(2)7(8)10-5-4-9-3;1-4-8-6(7)5(2)3/h14-35,42,72,75H,2,13,36-41,43-47H2,1,3-10,12H3,(H,73,83)(H,74,78)(H,76,77);11-17,24,49,51,59H,2,10,18-23,25-29,47H2,1,3-7,9H3,(H,50,54)(H,52,53);1,9-10H2,2-8H3,(H2,18,19,20,22,23);4-5,8,16H,1,6-7H2,2-3H3,(H,15,17);3-7H,8-9H2,1-2H3,(H,14,15);1,4-5H2,2-3H3;2,4H2,1,3H3
InChIKeyNTFKKWVDWQQHAF-UHFFFAOYSA-N
XLogP26.87
TPSA846.48 Ų
H-Bond Donors16
H-Bond Acceptors57
Rotatable Bonds85
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003470.18
LogP ≤ 526.87
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1057

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

Analyze 10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

1-O-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethyl] 5-O-(2-methoxyethyl) 3-O-(2,2,2-trifluoroethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 155766236
2-(4-benzoyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 89363324
2-(4-benzoyl-3-hydroxyphenoxy)ethyl prop-2-enoate;butyl 2-methylprop-2-enoate
CID 67726276
1-O-(2-methoxyethyl) 3-O-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl] 5-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1-ethylsulfanylcarbothioylsulfanyl-1,3,5-trimethylheptane-1,3,5-tricarboxylate
CID 162692175
7-O-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(2-hydroxyethyldisulfanyl)ethyl] 2-(benzenecarbonothioylsulfanyl)-4-cyano-2,4-dimethylheptanedioate
CID 139213577
2-(4-benzoyl-3-hydroxyphenoxy)ethyl butanoate
CID 166903614
5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 171768459
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
2-[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]phenyl]propan-2-ylcarbamic acid
CID 18621818
8-[3-hydroxy-4-(2-hydroxybenzoyl)phenoxy]octyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 66671830
[3-(4-benzoyl-3-hydroxyphenoxy)-2-methylpropyl] 2-methylprop-2-enoate
CID 175051877
CID 164955421
CID 164955421

Frequently Asked Questions

What is the IUPAC name of 10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate?
The IUPAC name of 10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate (CID 159878487) is 10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC.C=C(C)C(=O)OCCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.C=C(C)C(=O)OCCOC.C=C(C)C(=O)OCCOc1ccc(C(=O)NC)c(O)c1.CC(C)(CCC(=O)O)SC(=S)c1ccccc1.[C-]#[N+]C(C)(CCC(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(SC(=S)c1ccccc1)C(=O)OCC)C(=O)OCNC(=C)N)C(=O)OCCOc1ccc(C(=O)NO)c(O)c1)C(=O)OCCOC.[C-]#[N+]C(C)(CCC(=O)O)CC(C)(CC(C)(CC(C)(CC(C)(SC(=S)c1ccccc1)C(=O)OCC)C(=O)OCNC(=C)NC(=O)OC(C)(C)C)C(=O)OCCOc1ccc(C(=O)NOC(c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1)C(=O)OCCOC.
What is the InChIKey of 10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate?
The InChIKey is NTFKKWVDWQQHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H84N4O17S2.C46H62N4O15S2.C17H29N3O6.C14H17NO5.C13H16O2S2.C7H12O3.C6H10O2/c1-13-85-62(82)69(10,93-58(92)49-26-18-14-19-27-49)46-67(8,61(81)89-47-72-48(2)73-63(83)90-64(3,4)5)44-65(6,43-66(7,60(80)87-39-38-84-12)45-68(9,71-11)37-36-56(76)77)59(79)88-41-40-86-53-34-35-54(55(75)42-53)57(78)74-91-70(50-28-20-15-21-29-50,51-30-22-16-23-31-51)52-32-24-17-25-33-52;1-10-61-41(58)46(7,67-37(66)31-14-12-11-13-15-31)28-44(5,40(57)65-29-49-30(2)47)26-42(3,38(55)64-23-22-62-32-16-17-33(34(51)24-32)36(54)50-59)25-43(4,39(56)63-21-20-60-9)27-45(6,48-8)19-18-35(52)53;1-11(2)12(21)24-10-9-18-13(19-14(22)25-16(3,4)5)20-15(23)26-17(6,7)8;1-9(2)14(18)20-7-6-19-10-4-5-11(12(16)8-10)13(17)15-3;1-13(2,9-8-11(14)15)17-12(16)10-6-4-3-5-7-10;1-6(2)7(8)10-5-4-9-3;1-4-8-6(7)5(2)3/h14-35,42,72,75H,2,13,36-41,43-47H2,1,3-10,12H3,(H,73,83)(H,74,78)(H,76,77);11-17,24,49,51,59H,2,10,18-23,25-29,47H2,1,3-7,9H3,(H,50,54)(H,52,53);1,9-10H2,2-8H3,(H2,18,19,20,22,23);4-5,8,16H,1,6-7H2,2-3H3,(H,15,17);3-7H,8-9H2,1-2H3,(H,14,15);1,4-5H2,2-3H3;2,4H2,1,3H3.
What are the key properties of 10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate?
10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate has a molecular weight of 3470.18 g/mol, XLogP of 26.87, 85 rotatable bonds, 16 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1-aminoethenylamino)methoxycarbonyl]-12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(hydroxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-13-oxotridecanoic acid;12-(benzenecarbonothioylsulfanyl)-13-ethoxy-8-[2-[3-hydroxy-4-(trityloxycarbamoyl)phenoxy]ethoxycarbonyl]-4-isocyano-6-(2-methoxyethoxycarbonyl)-4,6,8,10,12-pentamethyl-10-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]methoxycarbonyl]-13-oxotridecanoic acid;4-(benzenecarbonothioylsulfanyl)-4-methylpentanoic acid;2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethyl 2-methylprop-2-enoate;ethyl 2-methylprop-2-enoate;2-[3-hydroxy-4-(methylcarbamoyl)phenoxy]ethyl 2-methylprop-2-enoate;2-methoxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159878487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).