3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid

C101H126N14O21S — CID 147542002

About 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid

3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid (PubChem CID 147542002) has the molecular formula C101H126N14O21S and a molecular weight of 1904.26 g/mol. Its IUPAC name is 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid
• PubChem CID: 147542002
• Molecular Formula: C101H126N14O21S
• Molecular Weight: 1904.26 g/mol
• Exact Mass: 1902.89
• IUPAC Name: 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid
• 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)[C@H](CCC(=O)O)C(=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](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C101H126N14O21S/c1-11-12-31-84-100(134)111(6)55-71(119)49-68(56-136-59-116)88(121)52-74(61(4)5)97(131)114(9)85(48-63-25-17-14-18-26-63)96(130)109-81(47-65-34-38-70(118)39-35-65)99(133)112(7)83(40-43-91(124)125)95(129)108-79(50-66-53-103-75-29-21-19-27-72(66)75)94(128)107-78(45-64-32-36-69(117)37-33-64)93(127)106-77(44-60(2)3)92(126)110-82(87(120)41-42-89(102)122)57-137-58-90(123)105-80(46-62-23-15-13-16-24-62)98(132)115(10)86(101(135)113(84)8)51-67-54-104-76-30-22-20-28-73(67)76/h13-30,32-39,53-54,59-61,68,74,77-86,103-104,117-118H,11-12,31,40-52,55-58H2,1-10H3,(H2,102,122)(H,105,123)(H,106,127)(H,107,128)(H,108,129)(H,109,130)(H,110,126)(H,124,125)/t68-,74-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-/m0/s1
• InChIKey: FPCIPTAYZXCBJZ-PHOPGCLCSA-N
• XLogP: 6.15
• TPSA: 506.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1904.26
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	12
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 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid?

The IUPAC name of 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid (CID 147542002) is 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid.

What is the SMILES notation for 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid?

The canonical SMILES for 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid 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)[C@H](CCC(=O)O)C(=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](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid?

The InChIKey is FPCIPTAYZXCBJZ-PHOPGCLCSA-N. The full InChI is InChI=1S/C101H126N14O21S/c1-11-12-31-84-100(134)111(6)55-71(119)49-68(56-136-59-116)88(121)52-74(61(4)5)97(131)114(9)85(48-63-25-17-14-18-26-63)96(130)109-81(47-65-34-38-70(118)39-35-65)99(133)112(7)83(40-43-91(124)125)95(129)108-79(50-66-53-103-75-29-21-19-27-72(66)75)94(128)107-78(45-64-32-36-69(117)37-33-64)93(127)106-77(44-60(2)3)92(126)110-82(87(120)41-42-89(102)122)57-137-58-90(123)105-80(46-62-23-15-13-16-24-62)98(132)115(10)86(101(135)113(84)8)51-67-54-104-76-30-22-20-28-73(67)76/h13-30,32-39,53-54,59-61,68,74,77-86,103-104,117-118H,11-12,31,40-52,55-58H2,1-10H3,(H2,102,122)(H,105,123)(H,106,127)(H,107,128)(H,108,129)(H,109,130)(H,110,126)(H,124,125)/t68-,74-,77-,78-,79-,80-,81-,82-,83+,84-,85-,86-/m0/s1.

What are the key properties of 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid?

3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid has a molecular weight of 1904.26 g/mol, XLogP of 6.15, 28 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,6S,9S,12S,15R,18S,21S,24S,27S,33S,36S,39S)-3-(4-amino-4-oxobutanoyl)-21,39-dibenzyl-33-butyl-27-(formyloxymethyl)-9,18-bis[(4-hydroxyphenyl)methyl]-12,36-bis(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-15-yl]propanoic acid is sourced from PubChem (CID 147542002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).