4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide

C91H115N15O17S — CID 160740994

About 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide

4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide (PubChem CID 160740994) has the molecular formula C91H115N15O17S and a molecular weight of 1723.08 g/mol. Its IUPAC name is 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide.

Molecular Properties

• Compound Name: 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide
• PubChem CID: 160740994
• Molecular Formula: C91H115N15O17S
• Molecular Weight: 1723.08 g/mol
• Exact Mass: 1721.83
• IUPAC Name: 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide
• SMILES: CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](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)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C91H115N15O17S/c1-11-12-32-74-90(122)103(7)51-79(111)94-56(4)82(114)95-57(5)87(119)105(9)75(47-59-26-18-14-19-27-59)86(118)100-71(46-62-35-39-65(108)40-36-62)88(120)102(6)52-80(112)96-70(49-63-50-93-67-31-23-22-30-66(63)67)85(117)99-69(44-61-33-37-64(107)38-34-61)84(116)98-68(43-55(2)3)83(115)101-73(77(109)41-42-78(92)110)53-124-54-81(113)97-72(45-58-24-16-13-17-25-58)89(121)106(10)76(91(123)104(74)8)48-60-28-20-15-21-29-60/h13-31,33-40,50,55-57,68-76,93,107-108H,11-12,32,41-49,51-54H2,1-10H3,(H2,92,110)(H,94,111)(H,95,114)(H,96,112)(H,97,113)(H,98,116)(H,99,117)(H,100,118)(H,101,115)/t56-,57-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1
• InChIKey: AOBWILHRMDCHTN-AICCIHPZSA-N
• XLogP: 3.47
• TPSA: 450.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1723.08
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide?

The IUPAC name of 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide (CID 160740994) is 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide.

What is the SMILES notation for 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide?

The canonical SMILES for 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide is CCCC[C@H]1C(=O)N(C)CC(=O)N[C@@H](C)C(=O)N[C@@H](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)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide?

The InChIKey is AOBWILHRMDCHTN-AICCIHPZSA-N. The full InChI is InChI=1S/C91H115N15O17S/c1-11-12-32-74-90(122)103(7)51-79(111)94-56(4)82(114)95-57(5)87(119)105(9)75(47-59-26-18-14-19-27-59)86(118)100-71(46-62-35-39-65(108)40-36-62)88(120)102(6)52-80(112)96-70(49-63-50-93-67-31-23-22-30-66(63)67)85(117)99-69(44-61-33-37-64(107)38-34-61)84(116)98-68(43-55(2)3)83(115)101-73(77(109)41-42-78(92)110)53-124-54-81(113)97-72(45-58-24-16-13-17-25-58)89(121)106(10)76(91(123)104(74)8)48-60-28-20-15-21-29-60/h13-31,33-40,50,55-57,68-76,93,107-108H,11-12,32,41-49,51-54H2,1-10H3,(H2,92,110)(H,94,111)(H,95,114)(H,96,112)(H,97,113)(H,98,116)(H,99,117)(H,100,118)(H,101,115)/t56-,57-,68-,69-,70-,71-,72-,73-,74-,75-,76-/m0/s1.

What are the key properties of 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide?

4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide has a molecular weight of 1723.08 g/mol, XLogP of 3.47, 21 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide is sourced from PubChem (CID 160740994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).