(3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide

C91H125N21O20S — CID 159664167

About (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide

(3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide (PubChem CID 159664167) has the molecular formula C91H125N21O20S and a molecular weight of 1865.19 g/mol. Its IUPAC name is (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide
• PubChem CID: 159664167
• Molecular Formula: C91H125N21O20S
• Molecular Weight: 1865.19 g/mol
• Exact Mass: 1863.91
• IUPAC Name: (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C91H125N21O20S/c1-7-9-22-70-83(124)100-61(21-15-31-92)79(120)107-69(78(119)98-45-76(94)117)48-133-49-77(118)99-65(36-51-25-27-55(114)28-26-51)88(129)111-34-30-72(111)85(126)105-67(41-75(93)116)89(130)110-33-16-24-71(110)84(125)101-62(37-52-29-32-95-42-52)80(121)103-64(35-50(3)4)90(131)112-46-56(115)40-74(112)86(127)102-63(38-53-43-96-59-19-13-11-17-57(53)59)81(122)106-68(47-113)82(123)104-66(39-54-44-97-60-20-14-12-18-58(54)60)87(128)109(6)73(23-10-8-2)91(132)108(70)5/h11-14,17-20,25-28,32,42-44,50,56,61-74,96-97,113-115H,7-10,15-16,21-24,29-31,33-41,45-49,92H2,1-6H3,(H2,93,116)(H2,94,117)(H,98,119)(H,99,118)(H,100,124)(H,101,125)(H,102,127)(H,103,121)(H,104,123)(H,105,126)(H,106,122)(H,107,120)/t56-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+/m1/s1
• InChIKey: MTEOREAORODGTR-IXCJOAOTSA-N
• XLogP: -1.92
• TPSA: 609.38 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 23
• Rotatable Bonds: 25
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1865.19
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide?

The IUPAC name of (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide (CID 159664167) is (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide.

What is the SMILES notation for (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide?

The canonical SMILES for (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CN=CC2)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide?

The InChIKey is MTEOREAORODGTR-IXCJOAOTSA-N. The full InChI is InChI=1S/C91H125N21O20S/c1-7-9-22-70-83(124)100-61(21-15-31-92)79(120)107-69(78(119)98-45-76(94)117)48-133-49-77(118)99-65(36-51-25-27-55(114)28-26-51)88(129)111-34-30-72(111)85(126)105-67(41-75(93)116)89(130)110-33-16-24-71(110)84(125)101-62(37-52-29-32-95-42-52)80(121)103-64(35-50(3)4)90(131)112-46-56(115)40-74(112)86(127)102-63(38-53-43-96-59-19-13-11-17-57(53)59)81(122)106-68(47-113)82(123)104-66(39-54-44-97-60-20-14-12-18-58(54)60)87(128)109(6)73(23-10-8-2)91(132)108(70)5/h11-14,17-20,25-28,32,42-44,50,56,61-74,96-97,113-115H,7-10,15-16,21-24,29-31,33-41,45-49,92H2,1-6H3,(H2,93,116)(H2,94,117)(H,98,119)(H,99,118)(H,100,124)(H,101,125)(H,102,127)(H,103,121)(H,104,123)(H,105,126)(H,106,122)(H,107,120)/t56-,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+/m1/s1.

What are the key properties of (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide?

(3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide has a molecular weight of 1865.19 g/mol, XLogP of -1.92, 25 rotatable bonds, 18 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,11S,17R,20S,23S,26S,29S,32S,35S,38S,40R,44S,47S,50S)-N,3-bis(2-amino-2-oxoethyl)-20-(3-aminopropyl)-23,26-dibutyl-40-hydroxy-32-(hydroxymethyl)-11-[(4-hydroxyphenyl)methyl]-29,35-bis(1H-indol-3-ylmethyl)-24,27-dimethyl-44-(2-methylpropyl)-2,5,10,13,19,22,25,28,31,34,37,43,46,49-tetradecaoxo-47-(3H-pyrrol-4-ylmethyl)-15-thia-1,4,9,12,18,21,24,27,30,33,36,42,45,48-tetradecazatetracyclo[48.3.0.06,9.038,42]tripentacontane-17-carboxamide is sourced from PubChem (CID 159664167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).