[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate

C94H121N15O18S — CID 158395053

IUPAC[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate
SMILESCCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](COC=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)CN(C)[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C94H121N15O18S/c1-11-12-32-77-92(124)107(8)53-83(116)99-75(54-127-57-110)89(121)104-85(59(4)5)94(126)109(10)78(47-61-26-18-14-19-27-61)90(122)102-74(46-64-35-39-68(112)40-36-64)91(123)106(7)52-82(115)98-73(49-65-50-96-70-31-23-22-30-69(65)70)88(120)101-72(45-63-33-37-67(111)38-34-63)87(119)100-71(43-58(2)3)86(118)103-76(80(113)41-42-81(95)114)55-128-56-84(117)97-66(44-60-24-16-13-17-25-60)51-105(6)79(93(125)108(77)9)48-62-28-20-15-21-29-62/h13-31,33-40,50,57-59,66,71-79,85,96,111-112H,11-12,32,41-49,51-56H2,1-10H3,(H2,95,114)(H,97,117)(H,98,115)(H,99,116)(H,100,119)(H,101,120)(H,102,122)(H,103,118)(H,104,121)/t66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-/m0/s1
InChIKeyGXLGRISFPAQFPB-ADUNRVCXSA-N
MW1781.16 g/mol
LogP3.73
Rot. Bonds25

About [(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate

[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate (PubChem CID 158395053) has the molecular formula C94H121N15O18S and a molecular weight of 1781.16 g/mol. Its IUPAC name is [(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate.

Molecular Properties

Compound Name[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate
PubChem CID158395053
Molecular FormulaC94H121N15O18S
Molecular Weight1781.16 g/mol
Exact Mass1779.87
IUPAC Name[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate
SMILESCCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](COC=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)CN(C)[C@@H](Cc2ccccc2)C(=O)N1C
InChIInChI=1S/C94H121N15O18S/c1-11-12-32-77-92(124)107(8)53-83(116)99-75(54-127-57-110)89(121)104-85(59(4)5)94(126)109(10)78(47-61-26-18-14-19-27-61)90(122)102-74(46-64-35-39-68(112)40-36-64)91(123)106(7)52-82(115)98-73(49-65-50-96-70-31-23-22-30-69(65)70)88(120)101-72(45-63-33-37-67(111)38-34-63)87(119)100-71(43-58(2)3)86(118)103-76(80(113)41-42-81(95)114)55-128-56-84(117)97-66(44-60-24-16-13-17-25-60)51-105(6)79(93(125)108(77)9)48-62-28-20-15-21-29-62/h13-31,33-40,50,57-59,66,71-79,85,96,111-112H,11-12,32,41-49,51-56H2,1-10H3,(H2,95,114)(H,97,117)(H,98,115)(H,99,116)(H,100,119)(H,101,120)(H,102,122)(H,103,118)(H,104,121)/t66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-/m0/s1
InChIKeyGXLGRISFPAQFPB-ADUNRVCXSA-N
XLogP3.73
TPSA459.99 Ų
H-Bond Donors12
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001781.16
LogP ≤ 53.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate?
The IUPAC name of [(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate (CID 158395053) is [(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate.
What is the SMILES notation for [(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate?
The canonical SMILES for [(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate is CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](COC=O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)CN(C)[C@@H](Cc2ccccc2)C(=O)N1C.
What is the InChIKey of [(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate?
The InChIKey is GXLGRISFPAQFPB-ADUNRVCXSA-N. The full InChI is InChI=1S/C94H121N15O18S/c1-11-12-32-77-92(124)107(8)53-83(116)99-75(54-127-57-110)89(121)104-85(59(4)5)94(126)109(10)78(47-61-26-18-14-19-27-61)90(122)102-74(46-64-35-39-68(112)40-36-64)91(123)106(7)52-82(115)98-73(49-65-50-96-70-31-23-22-30-69(65)70)88(120)101-72(45-63-33-37-67(111)38-34-63)87(119)100-71(43-58(2)3)86(118)103-76(80(113)41-42-81(95)114)55-128-56-84(117)97-66(44-60-24-16-13-17-25-60)51-105(6)79(93(125)108(77)9)48-62-28-20-15-21-29-62/h13-31,33-40,50,57-59,66,71-79,85,96,111-112H,11-12,32,41-49,51-56H2,1-10H3,(H2,95,114)(H,97,117)(H,98,115)(H,99,116)(H,100,119)(H,101,120)(H,102,122)(H,103,118)(H,104,121)/t66-,71-,72-,73-,74-,75-,76-,77-,78-,79-,85-/m0/s1.
What are the key properties of [(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate?
[(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate has a molecular weight of 1781.16 g/mol, XLogP of 3.73, 25 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,8S,11S,17S,20S,23S,26S,32S,35S,38S,41R)-41-(4-amino-4-oxobutanoyl)-5,8,23-tribenzyl-11-butyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,13,22,28-pentamethyl-38-(2-methylpropyl)-3,9,12,15,18,21,24,27,30,33,36,39-dodecaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]methyl formate is sourced from PubChem (CID 158395053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).