2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid

C91H125N21O26 — CID 130339860

About 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid

2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid (PubChem CID 130339860) has the molecular formula C91H125N21O26 and a molecular weight of 1929.12 g/mol. Its IUPAC name is 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid
• PubChem CID: 130339860
• Molecular Formula: C91H125N21O26
• Molecular Weight: 1929.12 g/mol
• Exact Mass: 1927.91
• IUPAC Name: 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CNCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N2C[C@H](O)CC2(C=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C91H125N21O26/c1-9-11-21-68-84(132)101-59(32-48(3)4)81(129)105-66(79(127)97-42-73(94)118)41-95-43-74(119)98-62(33-50-25-27-53(114)28-26-50)86(134)107(6)49(5)78(126)102-64(37-75(120)121)88(136)111-31-17-24-69(111)85(133)99-58(29-30-71(92)116)80(128)104-65(38-76(122)123)89(137)112-45-54(115)39-91(112,47-113)106-61(34-51-40-96-57-20-15-13-18-55(51)57)83(131)100-60(36-72(93)117)82(130)103-63(87(135)109(8)70(22-12-10-2)90(138)108(68)7)35-52-44-110(46-77(124)125)67-23-16-14-19-56(52)67/h13-16,18-20,23,25-28,40,44,47-49,54,58-66,68-70,95-96,106,114-115H,9-12,17,21-22,24,29-39,41-43,45-46H2,1-8H3,(H2,92,116)(H2,93,117)(H2,94,118)(H,97,127)(H,98,119)(H,99,133)(H,100,131)(H,101,132)(H,102,126)(H,103,130)(H,104,128)(H,105,129)(H,120,121)(H,122,123)(H,124,125)/t49-,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-,91?/m0/s1
• InChIKey: XRLKGSYAUMMBPA-RTSHTHHRSA-N
• XLogP: -4.52
• TPSA: 706.93 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1929.12
LogP ≤ 5	-4.52
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid?

The IUPAC name of 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid (CID 130339860) is 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid?

The canonical SMILES for 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CNCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N2C[C@H](O)CC2(C=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid?

The InChIKey is XRLKGSYAUMMBPA-RTSHTHHRSA-N. The full InChI is InChI=1S/C91H125N21O26/c1-9-11-21-68-84(132)101-59(32-48(3)4)81(129)105-66(79(127)97-42-73(94)118)41-95-43-74(119)98-62(33-50-25-27-53(114)28-26-50)86(134)107(6)49(5)78(126)102-64(37-75(120)121)88(136)111-31-17-24-69(111)85(133)99-58(29-30-71(92)116)80(128)104-65(38-76(122)123)89(137)112-45-54(115)39-91(112,47-113)106-61(34-51-40-96-57-20-15-13-18-55(51)57)83(131)100-60(36-72(93)117)82(130)103-63(87(135)109(8)70(22-12-10-2)90(138)108(68)7)35-52-44-110(46-77(124)125)67-23-16-14-19-56(52)67/h13-16,18-20,23,25-28,40,44,47-49,54,58-66,68-70,95-96,106,114-115H,9-12,17,21-22,24,29-39,41-43,45-46H2,1-8H3,(H2,92,116)(H2,93,117)(H2,94,118)(H,97,127)(H,98,119)(H,99,133)(H,100,131)(H,101,132)(H,102,126)(H,103,130)(H,104,128)(H,105,129)(H,120,121)(H,122,123)(H,124,125)/t49-,54+,58-,59-,60-,61-,62-,63-,64-,65-,66-,68-,69-,70-,91?/m0/s1.

What are the key properties of 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid?

2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid has a molecular weight of 1929.12 g/mol, XLogP of -4.52, 29 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,49R)-42-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-3-(carboxymethyl)-39-[[1-(carboxymethyl)indol-3-yl]methyl]-47-formyl-49-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[45.3.0.09,13]pentacontan-15-yl]acetic acid is sourced from PubChem (CID 130339860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).