[(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate

C94H117N13O19S — CID 147461709

About [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate

[(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate (PubChem CID 147461709) has the molecular formula C94H117N13O19S and a molecular weight of 1765.11 g/mol. Its IUPAC name is [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate.

Molecular Properties

• Compound Name: [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate
• PubChem CID: 147461709
• Molecular Formula: C94H117N13O19S
• Molecular Weight: 1765.11 g/mol
• Exact Mass: 1763.83
• IUPAC Name: [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=O)C[C@@H](COC=O)C(=O)C[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)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C94H117N13O19S/c1-9-10-30-78-93(124)103(4)52-69(111)46-66(54-126-57-108)82(113)49-71(58(2)3)90(121)106(7)79(44-60-24-16-12-17-25-60)89(120)100-74(43-63-33-37-68(110)38-34-63)91(122)104(5)53-85(116)98-73(47-65-51-97-72-29-21-20-28-70(65)72)83(114)48-64(41-62-31-35-67(109)36-32-62)87(118)101-76(50-95)88(119)102-77(81(112)39-40-84(96)115)55-127-56-86(117)99-75(42-59-22-14-11-15-23-59)92(123)107(8)80(94(125)105(78)6)45-61-26-18-13-19-27-61/h11-29,31-38,51,57-58,64,66,71,73-80,97,109-110H,9-10,30,39-50,52-56,95H2,1-8H3,(H2,96,115)(H,98,116)(H,99,117)(H,100,120)(H,101,118)(H,102,119)/t64-,66+,71+,73+,74+,75+,76+,77+,78+,79+,80+/m1/s1
• InChIKey: FABCXEUUTSTTFA-BCMVAILKSA-N
• XLogP: 4.44
• TPSA: 466.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1765.11
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate?

The IUPAC name of [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate (CID 147461709) is [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate.

What is the SMILES notation for [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate?

The canonical SMILES for [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate is CCCC[C@H]1C(=O)N(C)CC(=O)C[C@@H](COC=O)C(=O)C[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)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CN)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate?

The InChIKey is FABCXEUUTSTTFA-BCMVAILKSA-N. The full InChI is InChI=1S/C94H117N13O19S/c1-9-10-30-78-93(124)103(4)52-69(111)46-66(54-126-57-108)82(113)49-71(58(2)3)90(121)106(7)79(44-60-24-16-12-17-25-60)89(120)100-74(43-63-33-37-68(110)38-34-63)91(122)104(5)53-85(116)98-73(47-65-51-97-72-29-21-20-28-70(65)72)83(114)48-64(41-62-31-35-67(109)36-32-62)87(118)101-76(50-95)88(119)102-77(81(112)39-40-84(96)115)55-127-56-86(117)99-75(42-59-22-14-11-15-23-59)92(123)107(8)80(94(125)105(78)6)45-61-26-18-13-19-27-61/h11-29,31-38,51,57-58,64,66,71,73-80,97,109-110H,9-10,30,39-50,52-56,95H2,1-8H3,(H2,96,115)(H,98,116)(H,99,117)(H,100,120)(H,101,118)(H,102,119)/t64-,66+,71+,73+,74+,75+,76+,77+,78+,79+,80+/m1/s1.

What are the key properties of [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate?

[(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate has a molecular weight of 1765.11 g/mol, XLogP of 4.44, 24 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S,8S,11S,17S,20S,23S,26S,32S,35R,38S,41R)-38-(aminomethyl)-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-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-1-thia-4,7,10,13,22,25,28,31,37,40-decazacyclodotetracont-17-yl]methyl formate is sourced from PubChem (CID 147461709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).