[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate

C97H123ClN14O18S — CID 162083822

About [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-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)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate (PubChem CID 162083822) has the molecular formula C97H123ClN14O18S and a molecular weight of 1840.65 g/mol. Its IUPAC name is [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-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)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate
• PubChem CID: 162083822
• Molecular Formula: C97H123ClN14O18S
• Molecular Weight: 1840.65 g/mol
• Exact Mass: 1838.85
• IUPAC Name: [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-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(CN)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](Cc2cccc(Cl)c2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C97H123ClN14O18S/c1-11-12-30-81-96(128)108(6)53-71(115)48-68(55-130-58-113)85(117)50-73(60(4)5)93(125)111(9)82(46-61-22-15-13-16-23-61)92(124)106-78(44-63-31-33-65(51-99)34-32-63)94(126)109(7)54-87(119)102-77(49-67-52-101-74-29-20-19-28-72(67)74)91(123)105-76(43-64-35-37-70(114)38-36-64)90(122)104-75(41-59(2)3)89(121)107-80(84(116)39-40-86(100)118)56-131-57-88(120)103-79(45-66-26-21-27-69(98)42-66)95(127)112(10)83(97(129)110(81)8)47-62-24-17-14-18-25-62/h13-29,31-38,42,52,58-60,68,73,75-83,101,114H,11-12,30,39-41,43-51,53-57,99H2,1-10H3,(H2,100,118)(H,102,119)(H,103,120)(H,104,122)(H,105,123)(H,106,124)(H,107,121)/t68-,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1
• InChIKey: ZCRPTAICKPBOFY-XDJZVBRKSA-N
• XLogP: 5.85
• TPSA: 458.79 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1840.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-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)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate (CID 162083822) is [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-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)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-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)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-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(CN)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](Cc2cccc(Cl)c2)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)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate?

The InChIKey is ZCRPTAICKPBOFY-XDJZVBRKSA-N. The full InChI is InChI=1S/C97H123ClN14O18S/c1-11-12-30-81-96(128)108(6)53-71(115)48-68(55-130-58-113)85(117)50-73(60(4)5)93(125)111(9)82(46-61-22-15-13-16-23-61)92(124)106-78(44-63-31-33-65(51-99)34-32-63)94(126)109(7)54-87(119)102-77(49-67-52-101-74-29-20-19-28-72(67)74)91(123)105-76(43-64-35-37-70(114)38-36-64)90(122)104-75(41-59(2)3)89(121)107-80(84(116)39-40-86(100)118)56-131-57-88(120)103-79(45-66-26-21-27-69(98)42-66)95(127)112(10)83(97(129)110(81)8)47-62-24-17-14-18-25-62/h13-29,31-38,42,52,58-60,68,73,75-83,101,114H,11-12,30,39-41,43-51,53-57,99H2,1-10H3,(H2,100,118)(H,102,119)(H,103,120)(H,104,122)(H,105,123)(H,106,124)(H,107,121)/t68-,73-,75-,76-,77-,78-,79-,80-,81-,82-,83-/m0/s1.

What are the key properties of [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-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)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate has a molecular weight of 1840.65 g/mol, XLogP of 5.85, 26 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-18-[[4-(aminomethyl)phenyl]methyl]-3-(4-amino-4-oxobutanoyl)-21,36-dibenzyl-33-butyl-39-[(3-chlorophenyl)methyl]-9-[(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-1-thia-4,7,10,13,16,19,22,31,34,37,40-undecazacyclodotetracont-27-yl]methyl formate is sourced from PubChem (CID 162083822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).