[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate

C94H120N14O19S — CID 157253548

About [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate

[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate (PubChem CID 157253548) has the molecular formula C94H120N14O19S and a molecular weight of 1782.14 g/mol. Its IUPAC name is [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate.

Molecular Properties

• Compound Name: [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate
• PubChem CID: 157253548
• Molecular Formula: C94H120N14O19S
• Molecular Weight: 1782.14 g/mol
• Exact Mass: 1780.86
• IUPAC Name: [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-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)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](CC2=CN=CC2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C94H120N14O19S/c1-11-12-27-78-93(125)104(6)51-68(112)46-65(53-127-56-109)82(114)48-70(58(4)5)90(122)107(9)79(44-59-21-15-13-16-22-59)89(121)102-75(42-62-30-34-67(111)35-31-62)91(123)105(7)52-84(116)98-74(47-64-50-97-71-26-20-19-25-69(64)71)88(120)101-73(41-61-28-32-66(110)33-29-61)87(119)100-72(40-57(2)3)86(118)103-77(81(113)36-37-83(95)115)54-128-55-85(117)99-76(43-63-38-39-96-49-63)92(124)108(10)80(94(126)106(78)8)45-60-23-17-14-18-24-60/h13-26,28-35,39,49-50,56-58,65,70,72-80,97,110-111H,11-12,27,36-38,40-48,51-55H2,1-10H3,(H2,95,115)(H,98,116)(H,99,117)(H,100,119)(H,101,120)(H,102,121)(H,103,118)/t65-,70-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1
• InChIKey: AWPOWWUBDUNVKO-BZKRKNFESA-N
• XLogP: 4.95
• TPSA: 465.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 25
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.14
LogP ≤ 5	4.95
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 [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate?

The IUPAC name of [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate (CID 157253548) is [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate.

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

The canonical SMILES for [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-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)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](CC2=CN=CC2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

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

The InChIKey is AWPOWWUBDUNVKO-BZKRKNFESA-N. The full InChI is InChI=1S/C94H120N14O19S/c1-11-12-27-78-93(125)104(6)51-68(112)46-65(53-127-56-109)82(114)48-70(58(4)5)90(122)107(9)79(44-59-21-15-13-16-22-59)89(121)102-75(42-62-30-34-67(111)35-31-62)91(123)105(7)52-84(116)98-74(47-64-50-97-71-26-20-19-25-69(64)71)88(120)101-73(41-61-28-32-66(110)33-29-61)87(119)100-72(40-57(2)3)86(118)103-77(81(113)36-37-83(95)115)54-128-55-85(117)99-76(43-63-38-39-96-49-63)92(124)108(10)80(94(126)106(78)8)45-60-23-17-14-18-24-60/h13-26,28-35,39,49-50,56-58,65,70,72-80,97,110-111H,11-12,27,36-38,40-48,51-55H2,1-10H3,(H2,95,115)(H,98,116)(H,99,117)(H,100,119)(H,101,120)(H,102,121)(H,103,118)/t65-,70-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1.

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

[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate has a molecular weight of 1782.14 g/mol, XLogP of 4.95, 25 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,31,34,37-pentamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-24-propan-2-yl-39-(3H-pyrrol-4-ylmethyl)-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate is sourced from PubChem (CID 157253548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).