methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C196H242Cl12N10O60Si2 — CID 158785325

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC#CCOc1cc(O[C@@H]2C[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2C)ccc1COC(=O)CCCOCCCOCCCOCCCOCCCOCCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)CC5[C@@H](C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)C3C2)cc1.C#CCOc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OCCOCCCOCCCOCCCOCCCOCCN)cc7)CC5[C@@H](O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)[C@H](C)C3C2)cc1
InChIInChI=1S/C96H120Cl6N4O28Si.C71H93Cl6N5O18Si.C29H29NO14/c1-15-33-125-80-49-71(133-79-52-74(91(112)118-12)87(132-63(5)108)86(60(79)2)131-62(4)107)32-27-66(80)57-128-85(109)22-16-34-119-35-17-36-120-37-18-38-121-39-19-40-122-41-20-42-123-45-46-124-70-30-25-65(26-31-70)68-48-78-90(134-135(13,14)94(6,7)8)106(93(114)130-59-96(100,101)102)77-54-84(82(117-11)51-73(77)89(111)104(78)56-68)127-44-21-43-126-83-53-76-72(50-81(83)116-10)88(110)103-55-67(64-23-28-69(115-9)29-24-64)47-75(103)61(3)105(76)92(113)129-58-95(97,98)99;1-47-56-37-50(48-15-19-52(87-5)20-16-48)43-79(56)64(83)54-39-60(88-6)62(41-57(54)81(47)67(85)98-45-70(72,73)74)96-32-14-33-97-63-42-58-55(40-61(63)89-7)65(84)80-44-51(38-59(80)66(100-101(8,9)69(2,3)4)82(58)68(86)99-46-71(75,76)77)49-17-21-53(22-18-49)95-36-35-94-31-13-29-92-27-11-25-90-24-10-26-91-28-12-30-93-34-23-78;1-6-13-38-23-14-22(10-7-19(23)15-39-29(34)43-21-11-8-20(9-12-21)30(35)36)42-28-26(41-18(4)32)24(40-17(3)31)16(2)25(44-28)27(33)37-5/h1,23-32,49-51,53-56,60-61,74-75,78-79,86-87,90H,16-22,33-48,52,57-59H2,2-14H3;15-22,39-44,47,56,59,66H,10-14,23-38,45-46,78H2,1-9H3;1,7-12,14,16,24-26,28H,13,15H2,2-5H3/t60-,61+,74-,75?,78?,79+,86+,87+,90+;47-,56?,59?,66-;16-,24-,25-,26+,28+/m010/s1
InChIKeyIRPKDJZPELLVRG-QNMMDFDASA-N
MW4179.71 g/mol
LogP35.00
Rot. Bonds96

About methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 158785325) has the molecular formula C196H242Cl12N10O60Si2 and a molecular weight of 4179.71 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
PubChem CID158785325
Molecular FormulaC196H242Cl12N10O60Si2
Molecular Weight4179.71 g/mol
Exact Mass4171.20
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
SMILESC#CCOc1cc(O[C@@H]2C[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2C)ccc1COC(=O)CCCOCCCOCCCOCCCOCCCOCCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)CC5[C@@H](C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)C3C2)cc1.C#CCOc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OCCOCCCOCCCOCCCOCCCOCCN)cc7)CC5[C@@H](O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)[C@H](C)C3C2)cc1
InChIInChI=1S/C96H120Cl6N4O28Si.C71H93Cl6N5O18Si.C29H29NO14/c1-15-33-125-80-49-71(133-79-52-74(91(112)118-12)87(132-63(5)108)86(60(79)2)131-62(4)107)32-27-66(80)57-128-85(109)22-16-34-119-35-17-36-120-37-18-38-121-39-19-40-122-41-20-42-123-45-46-124-70-30-25-65(26-31-70)68-48-78-90(134-135(13,14)94(6,7)8)106(93(114)130-59-96(100,101)102)77-54-84(82(117-11)51-73(77)89(111)104(78)56-68)127-44-21-43-126-83-53-76-72(50-81(83)116-10)88(110)103-55-67(64-23-28-69(115-9)29-24-64)47-75(103)61(3)105(76)92(113)129-58-95(97,98)99;1-47-56-37-50(48-15-19-52(87-5)20-16-48)43-79(56)64(83)54-39-60(88-6)62(41-57(54)81(47)67(85)98-45-70(72,73)74)96-32-14-33-97-63-42-58-55(40-61(63)89-7)65(84)80-44-51(38-59(80)66(100-101(8,9)69(2,3)4)82(58)68(86)99-46-71(75,76)77)49-17-21-53(22-18-49)95-36-35-94-31-13-29-92-27-11-25-90-24-10-26-91-28-12-30-93-34-23-78;1-6-13-38-23-14-22(10-7-19(23)15-39-29(34)43-21-11-8-20(9-12-21)30(35)36)42-28-26(41-18(4)32)24(40-17(3)31)16(2)25(44-28)27(33)37-5/h1,23-32,49-51,53-56,60-61,74-75,78-79,86-87,90H,16-22,33-48,52,57-59H2,2-14H3;15-22,39-44,47,56,59,66H,10-14,23-38,45-46,78H2,1-9H3;1,7-12,14,16,24-26,28H,13,15H2,2-5H3/t60-,61+,74-,75?,78?,79+,86+,87+,90+;47-,56?,59?,66-;16-,24-,25-,26+,28+/m010/s1
InChIKeyIRPKDJZPELLVRG-QNMMDFDASA-N
XLogP35.00
TPSA755.86 Ų
H-Bond Donors1
H-Bond Acceptors61
Rotatable Bonds96
Heavy Atoms280
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004179.71
LogP ≤ 535.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1061

Analyze methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 158785325) is methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C#CCOc1cc(O[C@@H]2C[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2C)ccc1COC(=O)CCCOCCCOCCCOCCCOCCCOCCOc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OC)cc7)CC5[C@@H](C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)[C@H](O[Si](C)(C)C(C)(C)C)C3C2)cc1.C#CCOc1cc(O[C@@H]2O[C@H](C(=O)OC)[C@@H](C)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1COC(=O)Oc1ccc([N+](=O)[O-])cc1.COc1ccc(C2=CN3C(=O)c4cc(OC)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(OCCOCCCOCCCOCCCOCCCOCCN)cc7)CC5[C@@H](O[Si](C)(C)C(C)(C)C)N6C(=O)OCC(Cl)(Cl)Cl)cc4N(C(=O)OCC(Cl)(Cl)Cl)[C@H](C)C3C2)cc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
The InChIKey is IRPKDJZPELLVRG-QNMMDFDASA-N. The full InChI is InChI=1S/C96H120Cl6N4O28Si.C71H93Cl6N5O18Si.C29H29NO14/c1-15-33-125-80-49-71(133-79-52-74(91(112)118-12)87(132-63(5)108)86(60(79)2)131-62(4)107)32-27-66(80)57-128-85(109)22-16-34-119-35-17-36-120-37-18-38-121-39-19-40-122-41-20-42-123-45-46-124-70-30-25-65(26-31-70)68-48-78-90(134-135(13,14)94(6,7)8)106(93(114)130-59-96(100,101)102)77-54-84(82(117-11)51-73(77)89(111)104(78)56-68)127-44-21-43-126-83-53-76-72(50-81(83)116-10)88(110)103-55-67(64-23-28-69(115-9)29-24-64)47-75(103)61(3)105(76)92(113)129-58-95(97,98)99;1-47-56-37-50(48-15-19-52(87-5)20-16-48)43-79(56)64(83)54-39-60(88-6)62(41-57(54)81(47)67(85)98-45-70(72,73)74)96-32-14-33-97-63-42-58-55(40-61(63)89-7)65(84)80-44-51(38-59(80)66(100-101(8,9)69(2,3)4)82(58)68(86)99-46-71(75,76)77)49-17-21-53(22-18-49)95-36-35-94-31-13-29-92-27-11-25-90-24-10-26-91-28-12-30-93-34-23-78;1-6-13-38-23-14-22(10-7-19(23)15-39-29(34)43-21-11-8-20(9-12-21)30(35)36)42-28-26(41-18(4)32)24(40-17(3)31)16(2)25(44-28)27(33)37-5/h1,23-32,49-51,53-56,60-61,74-75,78-79,86-87,90H,16-22,33-48,52,57-59H2,2-14H3;15-22,39-44,47,56,59,66H,10-14,23-38,45-46,78H2,1-9H3;1,7-12,14,16,24-26,28H,13,15H2,2-5H3/t60-,61+,74-,75?,78?,79+,86+,87+,90+;47-,56?,59?,66-;16-,24-,25-,26+,28+/m010/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 4179.71 g/mol, XLogP of 35.00, 96 rotatable bonds, 1 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-4,5-diacetyloxy-3-methyl-6-[4-[(4-nitrophenoxy)carbonyloxymethyl]-3-prop-2-ynoxyphenoxy]oxane-2-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-8-[4-[2-[3-[3-[3-[3-(2-aminoethoxy)propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-6-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate;2,2,2-trichloroethyl (6R)-3-[3-[[(6R)-6-[tert-butyl(dimethyl)silyl]oxy-8-[4-[2-[3-[3-[3-[3-[4-[[4-[(1R,2S,3R,4R,5S)-3,4-diacetyloxy-5-methoxycarbonyl-2-methylcyclohexyl]oxy-2-prop-2-ynoxyphenyl]methoxy]-4-oxobutoxy]propoxy]propoxy]propoxy]propoxy]ethoxy]phenyl]-2-methoxy-11-oxo-5-(2,2,2-trichloroethoxycarbonyl)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]propoxy]-2-methoxy-8-(4-methoxyphenyl)-6-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 158785325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).