tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate

C134H188N20O26 — CID 121279800

About tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate

tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate (PubChem CID 121279800) has the molecular formula C134H188N20O26 and a molecular weight of 2495.09 g/mol. Its IUPAC name is tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate
• PubChem CID: 121279800
• Molecular Formula: C134H188N20O26
• Molecular Weight: 2495.09 g/mol
• Exact Mass: 2493.40
• IUPAC Name: tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccc(OC(C)(C)C)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C2N[C@@H](C[C@H]2OC(C)(C)C)C(=O)N[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C134H188N20O26/c1-30-32-56-103-118(165)144-94(69-80(5)6)114(161)138-81(7)111(158)136-76-108(156)139-97(70-83-61-63-89(64-62-83)175-128(9,10)11)120(167)149(27)82(8)112(159)145-99(74-107(155)148-134(86-48-37-34-38-49-86,87-50-39-35-40-51-87)88-52-41-36-42-53-88)122(169)152-67-47-60-104(152)119(166)147-100(75-137-125(172)178-131(18,19)20)117(164)142-93(68-79(3)4)110(157)109-106(176-129(12,13)14)73-96(140-109)116(163)143-95(71-84-77-153(126(173)179-132(21,22)23)101-58-45-43-54-90(84)101)115(162)141-92(65-66-135-124(171)177-130(15,16)17)113(160)146-98(121(168)151(29)105(57-33-31-2)123(170)150(103)28)72-85-78-154(127(174)180-133(24,25)26)102-59-46-44-55-91(85)102/h34-46,48-55,58-59,61-64,77-82,92-100,103-106,109,140H,30-33,47,56-57,60,65-76H2,1-29H3,(H,135,171)(H,136,158)(H,137,172)(H,138,161)(H,139,156)(H,141,162)(H,142,164)(H,143,163)(H,144,165)(H,145,159)(H,146,160)(H,147,166)(H,148,155)/t81-,82+,92+,93+,94+,95+,96+,97+,98+,99+,100+,103+,104+,105+,106-,109?/m1/s1
• InChIKey: VPUVABZBVJDEIV-OFQONCRDSA-N
• XLogP: 12.27
• TPSA: 588.02 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2495.09
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate?

The IUPAC name of tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate (CID 121279800) is tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C)C(=O)NCC(=O)N[C@@H](Cc2ccc(OC(C)(C)C)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)NC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)C2N[C@@H](C[C@H]2OC(C)(C)C)C(=O)N[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc2cn(C(=O)OC(C)(C)C)c3ccccc23)C(=O)N1C.

What is the InChIKey of tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate?

The InChIKey is VPUVABZBVJDEIV-OFQONCRDSA-N. The full InChI is InChI=1S/C134H188N20O26/c1-30-32-56-103-118(165)144-94(69-80(5)6)114(161)138-81(7)111(158)136-76-108(156)139-97(70-83-61-63-89(64-62-83)175-128(9,10)11)120(167)149(27)82(8)112(159)145-99(74-107(155)148-134(86-48-37-34-38-49-86,87-50-39-35-40-51-87)88-52-41-36-42-53-88)122(169)152-67-47-60-104(152)119(166)147-100(75-137-125(172)178-131(18,19)20)117(164)142-93(68-79(3)4)110(157)109-106(176-129(12,13)14)73-96(140-109)116(163)143-95(71-84-77-153(126(173)179-132(21,22)23)101-58-45-43-54-90(84)101)115(162)141-92(65-66-135-124(171)177-130(15,16)17)113(160)146-98(121(168)151(29)105(57-33-31-2)123(170)150(103)28)72-85-78-154(127(174)180-133(24,25)26)102-59-46-44-55-91(85)102/h34-46,48-55,58-59,61-64,77-82,92-100,103-106,109,140H,30-33,47,56-57,60,65-76H2,1-29H3,(H,135,171)(H,136,158)(H,137,172)(H,138,161)(H,139,156)(H,141,162)(H,142,164)(H,143,163)(H,144,165)(H,145,159)(H,146,160)(H,147,166)(H,148,155)/t81-,82+,92+,93+,94+,95+,96+,97+,98+,99+,100+,103+,104+,105+,106-,109?/m1/s1.

What are the key properties of tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate?

tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate has a molecular weight of 2495.09 g/mol, XLogP of 12.27, 29 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-18,19,27,34,37-pentamethyl-50-[(2-methylpropan-2-yl)oxy]-42-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-39-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]-21-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-15-[2-oxo-2-(tritylamino)ethyl]-4,7,13,16,19,22,25,28,31,34,37,40,43,46,51-pentadecazatricyclo[46.2.1.09,13]henpentacontan-45-yl]methyl]indole-1-carboxylate is sourced from PubChem (CID 121279800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).