3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid

C98H126N18O21S — CID 121386515

About 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid

3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid (PubChem CID 121386515) has the molecular formula C98H126N18O21S and a molecular weight of 1924.26 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid
• PubChem CID: 121386515
• Molecular Formula: C98H126N18O21S
• Molecular Weight: 1924.26 g/mol
• Exact Mass: 1922.91
• IUPAC Name: 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[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](CCCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C
• InChI: InChI=1S/C98H126N18O21S/c1-8-9-32-77-97(136)116-54-66(119)50-79(116)93(132)108-72(51-81(100)120)90(129)111-85(57(2)3)98(137)114(6)78(47-59-25-15-11-16-26-59)92(131)109-74(46-62-35-39-65(118)40-36-62)95(134)112(4)76(41-42-84(123)124)91(130)107-71(49-63-52-102-68-30-20-19-29-67(63)68)89(128)106-70(44-61-33-37-64(117)38-34-61)88(127)105-69(31-21-22-43-99)87(126)110-75(86(125)103-53-82(101)121)55-138-56-83(122)104-73(45-58-23-13-10-14-24-58)94(133)115(7)80(96(135)113(77)5)48-60-27-17-12-18-28-60/h10-20,23-30,33-40,52,57,66,69-80,85,102,117-119H,8-9,21-22,31-32,41-51,53-56,99H2,1-7H3,(H2,100,120)(H2,101,121)(H,103,125)(H,104,122)(H,105,127)(H,106,128)(H,107,130)(H,108,132)(H,109,131)(H,110,126)(H,111,129)(H,123,124)/t66-,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79-,80+,85+/m1/s1
• InChIKey: ZPIACOLQXRGXJD-FNMJPGNNSA-N
• XLogP: 0.55
• TPSA: 589.43 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1924.26
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid (CID 121386515) is 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid is CCCC[C@H]1C(=O)N2C[C@H](O)C[C@@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N[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](CCCCN)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid?

The InChIKey is ZPIACOLQXRGXJD-FNMJPGNNSA-N. The full InChI is InChI=1S/C98H126N18O21S/c1-8-9-32-77-97(136)116-54-66(119)50-79(116)93(132)108-72(51-81(100)120)90(129)111-85(57(2)3)98(137)114(6)78(47-59-25-15-11-16-26-59)92(131)109-74(46-62-35-39-65(118)40-36-62)95(134)112(4)76(41-42-84(123)124)91(130)107-71(49-63-52-102-68-30-20-19-29-67(63)68)89(128)106-70(44-61-33-37-64(117)38-34-61)88(127)105-69(31-21-22-43-99)87(126)110-75(86(125)103-53-82(101)121)55-138-56-83(122)104-73(45-58-23-13-10-14-24-58)94(133)115(7)80(96(135)113(77)5)48-60-27-17-12-18-28-60/h10-20,23-30,33-40,52,57,66,69-80,85,102,117-119H,8-9,21-22,31-32,41-51,53-56,99H2,1-7H3,(H2,100,120)(H2,101,121)(H,103,125)(H,104,122)(H,105,127)(H,106,128)(H,107,130)(H,108,132)(H,109,131)(H,110,126)(H,111,129)(H,123,124)/t66-,69+,70+,71+,72+,73+,74+,75+,76-,77+,78+,79-,80+,85+/m1/s1.

What are the key properties of 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid?

3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid has a molecular weight of 1924.26 g/mol, XLogP of 0.55, 28 rotatable bonds, 17 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15R,18S,21S,24S,27R,30S,33S,36S,39S,42R,44R)-18-(4-aminobutyl)-39-(2-amino-2-oxoethyl)-15-[(2-amino-2-oxoethyl)carbamoyl]-6,9,33-tribenzyl-3-butyl-44-hydroxy-21,30-bis[(4-hydroxyphenyl)methyl]-24-(1H-indol-3-ylmethyl)-4,7,28,34-tetramethyl-2,5,8,11,17,20,23,26,29,32,35,38,41-tridecaoxo-36-propan-2-yl-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40-tridecazabicyclo[40.3.0]pentatetracontan-27-yl]propanoic acid is sourced from PubChem (CID 121386515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).