4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide

C77H125N13O17S — CID 166795907

About 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide

4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide (PubChem CID 166795907) has the molecular formula C77H125N13O17S and a molecular weight of 1536.99 g/mol. Its IUPAC name is 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide
• PubChem CID: 166795907
• Molecular Formula: C77H125N13O17S
• Molecular Weight: 1536.99 g/mol
• Exact Mass: 1535.90
• IUPAC Name: 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide
• SMILES: CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(C(=O)NS(C)(=O)=O)c(OC)c2)C(=O)N(C)[C@@H](CC(C)C)C(O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C
• InChI: InChI=1S/C77H125N13O17S/c1-22-49(11)66-71(98)81-65(50(12)91)77(104)83(13)44-64(93)84(14)57(23-2)68(95)80-56(74(101)90-34-28-25-29-35-90)43-63(92)85(15)58(37-46(5)6)69(96)79-55(40-52-32-33-53(62(42-52)107-20)67(94)82-108(21,105)106)73(100)87(17)60(38-47(7)8)75(102)86(16)59(41-51-30-26-24-27-31-51)70(97)78-54(36-45(3)4)72(99)88(18)61(39-48(9)10)76(103)89(66)19/h24,26-27,30-33,42,45-50,54-61,65-66,75,91,102H,22-23,25,28-29,34-41,43-44H2,1-21H3,(H,78,97)(H,79,96)(H,80,95)(H,81,98)(H,82,94)/t49-,50+,54-,55-,56-,57-,58-,59-,60-,61-,65-,66-,75?/m0/s1
• InChIKey: WYJSKGYEXUCTQL-BSNLATSWSA-N
• XLogP: 2.76
• TPSA: 374.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1536.99
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide?

The IUPAC name of 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide (CID 166795907) is 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide.

What is the SMILES notation for 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide?

The canonical SMILES for 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide is CC[C@H](C)[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N(C)CC(=O)N(C)[C@@H](CC)C(=O)N[C@H](C(=O)N2CCCCC2)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(C(=O)NS(C)(=O)=O)c(OC)c2)C(=O)N(C)[C@@H](CC(C)C)C(O)N(C)[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1C.

What is the InChIKey of 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide?

The InChIKey is WYJSKGYEXUCTQL-BSNLATSWSA-N. The full InChI is InChI=1S/C77H125N13O17S/c1-22-49(11)66-71(98)81-65(50(12)91)77(104)83(13)44-64(93)84(14)57(23-2)68(95)80-56(74(101)90-34-28-25-29-35-90)43-63(92)85(15)58(37-46(5)6)69(96)79-55(40-52-32-33-53(62(42-52)107-20)67(94)82-108(21,105)106)73(100)87(17)60(38-47(7)8)75(102)86(16)59(41-51-30-26-24-27-31-51)70(97)78-54(36-45(3)4)72(99)88(18)61(39-48(9)10)76(103)89(66)19/h24,26-27,30-33,42,45-50,54-61,65-66,75,91,102H,22-23,25,28-29,34-41,43-44H2,1-21H3,(H,78,97)(H,79,96)(H,80,95)(H,81,98)(H,82,94)/t49-,50+,54-,55-,56-,57-,58-,59-,60-,61-,65-,66-,75?/m0/s1.

What are the key properties of 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide?

4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide has a molecular weight of 1536.99 g/mol, XLogP of 2.76, 20 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S,5S,8S,11S,14S,17S,20S,23S,29S,32S)-11-benzyl-20-[(2S)-butan-2-yl]-29-ethyl-9-hydroxy-23-[(1R)-1-hydroxyethyl]-1,7,10,16,19,25,28-heptamethyl-2,8,14,17-tetrakis(2-methylpropyl)-3,6,12,15,18,21,24,27,30,34-decaoxo-32-(piperidine-1-carbonyl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotetratriacont-5-yl]methyl]-2-methoxy-N-methylsulfonylbenzamide is sourced from PubChem (CID 166795907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).