[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

C215H223N13O60 — CID 158216216

IUPAC[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)N(C)CCN(C)C(=O)OC(C)c4ccc([N+](=O)[O-])c(Oc5ccc6ncccc6c5)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)NCC(C)(C)CN(C)C(=O)OCc4ccc([N+](=O)[O-])c(Oc5ccc(-c6ccccc6)cc5)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)NCCCNC(=O)OCc4ccc([N+](=O)[O-])c(Oc5ccc(-c6ccccc6)cc5)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C74H78N4O20.C71H72N4O20.C70H73N5O20/c1-43-55(38-74(88)64(97-66(84)51-28-20-13-21-29-51)62-72(8,56(81)37-57-73(62,42-92-57)98-45(3)80)63(82)60(93-44(2)79)58(43)71(74,6)7)95-67(85)61(59(49-24-16-11-17-25-49)76-65(83)50-26-18-12-19-27-50)96-68(86)75-40-70(4,5)41-77(9)69(87)91-39-46-30-35-53(78(89)90)54(36-46)94-52-33-31-48(32-34-52)47-22-14-10-15-23-47;1-41-53(38-71(85)62(94-64(81)49-26-17-10-18-27-49)60-69(6,54(78)37-55-70(60,40-89-55)95-43(3)77)61(79)58(90-42(2)76)56(41)68(71,4)5)92-65(82)59(57(47-22-13-8-14-23-47)74-63(80)48-24-15-9-16-25-48)93-67(84)73-35-19-34-72-66(83)88-39-44-28-33-51(75(86)87)52(36-44)91-50-31-29-46(30-32-50)45-20-11-7-12-21-45;1-39-52(37-70(85)61(94-63(81)45-24-17-12-18-25-45)59-68(7,53(78)36-54-69(59,38-88-54)95-42(4)77)60(79)57(90-41(3)76)55(39)67(70,5)6)92-64(82)58(56(43-20-13-10-14-21-43)72-62(80)44-22-15-11-16-23-44)93-66(84)74(9)33-32-73(8)65(83)89-40(2)46-27-30-50(75(86)87)51(35-46)91-48-28-29-49-47(34-48)26-19-31-71-49/h10-36,55-57,59-62,64,81,88H,37-42H2,1-9H3,(H,75,86)(H,76,83);7-18,20-33,36,53-55,57-60,62,78,85H,19,34-35,37-40H2,1-6H3,(H,72,83)(H,73,84)(H,74,80);10-31,34-35,40,52-54,56-59,61,78,85H,32-33,36-38H2,1-9H3,(H,72,80)/t55-,56-,57+,59-,60+,61+,62-,64-,72+,73-,74+;53-,54-,55+,57-,58+,59+,60-,62-,69+,70-,71+;40?,52-,53-,54+,56-,57+,58+,59-,61-,68+,69-,70+/m000/s1
InChIKeyGCRJEMOCPXLGIZ-LWGNGHTOSA-N
MW3949.18 g/mol
LogP28.18
Rot. Bonds61

About [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (PubChem CID 158216216) has the molecular formula C215H223N13O60 and a molecular weight of 3949.18 g/mol. Its IUPAC name is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
PubChem CID158216216
Molecular FormulaC215H223N13O60
Molecular Weight3949.18 g/mol
Exact Mass3946.48
IUPAC Name[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
SMILESCC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)N(C)CCN(C)C(=O)OC(C)c4ccc([N+](=O)[O-])c(Oc5ccc6ncccc6c5)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)NCC(C)(C)CN(C)C(=O)OCc4ccc([N+](=O)[O-])c(Oc5ccc(-c6ccccc6)cc5)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)NCCCNC(=O)OCc4ccc([N+](=O)[O-])c(Oc5ccc(-c6ccccc6)cc5)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIInChI=1S/C74H78N4O20.C71H72N4O20.C70H73N5O20/c1-43-55(38-74(88)64(97-66(84)51-28-20-13-21-29-51)62-72(8,56(81)37-57-73(62,42-92-57)98-45(3)80)63(82)60(93-44(2)79)58(43)71(74,6)7)95-67(85)61(59(49-24-16-11-17-25-49)76-65(83)50-26-18-12-19-27-50)96-68(86)75-40-70(4,5)41-77(9)69(87)91-39-46-30-35-53(78(89)90)54(36-46)94-52-33-31-48(32-34-52)47-22-14-10-15-23-47;1-41-53(38-71(85)62(94-64(81)49-26-17-10-18-27-49)60-69(6,54(78)37-55-70(60,40-89-55)95-43(3)77)61(79)58(90-42(2)76)56(41)68(71,4)5)92-65(82)59(57(47-22-13-8-14-23-47)74-63(80)48-24-15-9-16-25-48)93-67(84)73-35-19-34-72-66(83)88-39-44-28-33-51(75(86)87)52(36-44)91-50-31-29-46(30-32-50)45-20-11-7-12-21-45;1-39-52(37-70(85)61(94-63(81)45-24-17-12-18-25-45)59-68(7,53(78)36-54-69(59,38-88-54)95-42(4)77)60(79)57(90-41(3)76)55(39)67(70,5)6)92-64(82)58(56(43-20-13-10-14-21-43)72-62(80)44-22-15-11-16-23-44)93-66(84)74(9)33-32-73(8)65(83)89-40(2)46-27-30-50(75(86)87)51(35-46)91-48-28-29-49-47(34-48)26-19-31-71-49/h10-36,55-57,59-62,64,81,88H,37-42H2,1-9H3,(H,75,86)(H,76,83);7-18,20-33,36,53-55,57-60,62,78,85H,19,34-35,37-40H2,1-6H3,(H,72,83)(H,73,84)(H,74,80);10-31,34-35,40,52-54,56-59,61,78,85H,32-33,36-38H2,1-9H3,(H,72,80)/t55-,56-,57+,59-,60+,61+,62-,64-,72+,73-,74+;53-,54-,55+,57-,58+,59+,60-,62-,69+,70-,71+;40?,52-,53-,54+,56-,57+,58+,59-,61-,68+,69-,70+/m000/s1
InChIKeyGCRJEMOCPXLGIZ-LWGNGHTOSA-N
XLogP28.18
TPSA976.79 Ų
H-Bond Donors12
H-Bond Acceptors61
Rotatable Bonds61
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003949.18
LogP ≤ 528.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1061

Analyze [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1-amino-15-[(2R)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-9-hydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 171449914
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-[3-[4-(morpholine-4-carbonyl)phenoxy]-4-nitrophenyl]ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 122596140
2-[[(1S,2R)-1-benzamido-3-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-2-benzoyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-oxo-1-phenylpropan-2-yl]oxycarbonyl-methylamino]ethyl-methylazanium acetate
CID 11062091
[(1S,2R,3S,4R,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2S,3R)-3-benzamido-2-[(2-methylpropan-2-yl)oxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 121459554
[(1S,2S,3R,4S,7R,9R,10S,12R,15R)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 163046750
[(4S)-4,12-diacetyloxy-15-(3-benzamido-2-methoxy-3-phenylpropanoyl)oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 159853180
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 10056654
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[2-(5-oxohexanoylamino)acetyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 90131453
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-[(2S)-2-amino-3-methylbutanoyl]oxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 46194670
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 14060314
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R)-3-benzamido-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 167423981
[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-(3-aminopropanoyloxy)-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
CID 14060335

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The IUPAC name of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate (CID 158216216) is [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate.
What is the SMILES notation for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The canonical SMILES for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)N(C)CCN(C)C(=O)OC(C)c4ccc([N+](=O)[O-])c(Oc5ccc6ncccc6c5)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)NCC(C)(C)CN(C)C(=O)OCc4ccc([N+](=O)[O-])c(Oc5ccc(-c6ccccc6)cc5)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)NCCCNC(=O)OCc4ccc([N+](=O)[O-])c(Oc5ccc(-c6ccccc6)cc5)c4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O.
What is the InChIKey of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
The InChIKey is GCRJEMOCPXLGIZ-LWGNGHTOSA-N. The full InChI is InChI=1S/C74H78N4O20.C71H72N4O20.C70H73N5O20/c1-43-55(38-74(88)64(97-66(84)51-28-20-13-21-29-51)62-72(8,56(81)37-57-73(62,42-92-57)98-45(3)80)63(82)60(93-44(2)79)58(43)71(74,6)7)95-67(85)61(59(49-24-16-11-17-25-49)76-65(83)50-26-18-12-19-27-50)96-68(86)75-40-70(4,5)41-77(9)69(87)91-39-46-30-35-53(78(89)90)54(36-46)94-52-33-31-48(32-34-52)47-22-14-10-15-23-47;1-41-53(38-71(85)62(94-64(81)49-26-17-10-18-27-49)60-69(6,54(78)37-55-70(60,40-89-55)95-43(3)77)61(79)58(90-42(2)76)56(41)68(71,4)5)92-65(82)59(57(47-22-13-8-14-23-47)74-63(80)48-24-15-9-16-25-48)93-67(84)73-35-19-34-72-66(83)88-39-44-28-33-51(75(86)87)52(36-44)91-50-31-29-46(30-32-50)45-20-11-7-12-21-45;1-39-52(37-70(85)61(94-63(81)45-24-17-12-18-25-45)59-68(7,53(78)36-54-69(59,38-88-54)95-42(4)77)60(79)57(90-41(3)76)55(39)67(70,5)6)92-64(82)58(56(43-20-13-10-14-21-43)72-62(80)44-22-15-11-16-23-44)93-66(84)74(9)33-32-73(8)65(83)89-40(2)46-27-30-50(75(86)87)51(35-46)91-48-28-29-49-47(34-48)26-19-31-71-49/h10-36,55-57,59-62,64,81,88H,37-42H2,1-9H3,(H,75,86)(H,76,83);7-18,20-33,36,53-55,57-60,62,78,85H,19,34-35,37-40H2,1-6H3,(H,72,83)(H,73,84)(H,74,80);10-31,34-35,40,52-54,56-59,61,78,85H,32-33,36-38H2,1-9H3,(H,72,80)/t55-,56-,57+,59-,60+,61+,62-,64-,72+,73-,74+;53-,54-,55+,57-,58+,59+,60-,62-,69+,70-,71+;40?,52-,53-,54+,56-,57+,58+,59-,61-,68+,69-,70+/m000/s1.
What are the key properties of [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate?
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate has a molecular weight of 3949.18 g/mol, XLogP of 28.18, 61 rotatable bonds, 12 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[[2,2-dimethyl-3-[methyl-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonyl]amino]propyl]carbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[methyl-[2-[methyl-[1-(4-nitro-3-quinolin-6-yloxyphenyl)ethoxycarbonyl]amino]ethyl]carbamoyl]oxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-benzamido-2-[3-[[4-nitro-3-(4-phenylphenoxy)phenyl]methoxycarbonylamino]propylcarbamoyloxy]-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate is sourced from PubChem (CID 158216216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).