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-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-3,30-bis(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

C93H131N21O24 — CID 130340092

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-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-3,30-bis(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-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-3,30-bis(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 130340092) has the molecular formula C93H131N21O24 and a molecular weight of 1927.19 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-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-3,30-bis(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-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-3,30-bis(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: 130340092
• Molecular Formula: C93H131N21O24
• Molecular Weight: 1927.19 g/mol
• Exact Mass: 1925.97
• 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-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-3,30-bis(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(C)C)C(=O)N2C[C@H](O)CC2(C=O)NC(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/C93H131N21O24/c1-11-13-23-71-86(132)103-62(34-50(3)4)83(129)107-69(81(127)99-44-76(96)120)43-97-45-77(121)100-66(36-53-27-29-56(116)30-28-53)88(134)109(8)52(7)80(126)104-68(40-78(122)123)90(136)113-33-19-26-72(113)87(133)101-61(31-32-74(94)118)82(128)105-65(35-51(5)6)91(137)114-47-57(117)41-93(114,49-115)108-64(37-54-42-98-60-22-17-15-20-58(54)60)85(131)102-63(39-75(95)119)84(130)106-67(89(135)111(10)73(24-14-12-2)92(138)110(71)9)38-55-46-112(48-79(124)125)70-25-18-16-21-59(55)70/h15-18,20-22,25,27-30,42,46,49-52,57,61-69,71-73,97-98,108,116-117H,11-14,19,23-24,26,31-41,43-45,47-48H2,1-10H3,(H2,94,118)(H2,95,119)(H2,96,120)(H,99,127)(H,100,121)(H,101,133)(H,102,131)(H,103,132)(H,104,126)(H,105,128)(H,106,130)(H,107,129)(H,122,123)(H,124,125)/t52-,57+,61-,62-,63-,64?,65-,66-,67-,68-,69-,71-,72-,73-,93?/m0/s1
• InChIKey: AESXKKGPQFPJSG-CATNZXBMSA-N
• XLogP: -2.95
• TPSA: 669.63 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.19
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

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-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-3,30-bis(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-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-3,30-bis(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 130340092) 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-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-3,30-bis(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-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-3,30-bis(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-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-3,30-bis(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(C)C)C(=O)N2C[C@H](O)CC2(C=O)NC(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-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-3,30-bis(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 AESXKKGPQFPJSG-CATNZXBMSA-N. The full InChI is InChI=1S/C93H131N21O24/c1-11-13-23-71-86(132)103-62(34-50(3)4)83(129)107-69(81(127)99-44-76(96)120)43-97-45-77(121)100-66(36-53-27-29-56(116)30-28-53)88(134)109(8)52(7)80(126)104-68(40-78(122)123)90(136)113-33-19-26-72(113)87(133)101-61(31-32-74(94)118)82(128)105-65(35-51(5)6)91(137)114-47-57(117)41-93(114,49-115)108-64(37-54-42-98-60-22-17-15-20-58(54)60)85(131)102-63(39-75(95)119)84(130)106-67(89(135)111(10)73(24-14-12-2)92(138)110(71)9)38-55-46-112(48-79(124)125)70-25-18-16-21-59(55)70/h15-18,20-22,25,27-30,42,46,49-52,57,61-69,71-73,97-98,108,116-117H,11-14,19,23-24,26,31-41,43-45,47-48H2,1-10H3,(H2,94,118)(H2,95,119)(H2,96,120)(H,99,127)(H,100,121)(H,101,133)(H,102,131)(H,103,132)(H,104,126)(H,105,128)(H,106,130)(H,107,129)(H,122,123)(H,124,125)/t52-,57+,61-,62-,63-,64?,65-,66-,67-,68-,69-,71-,72-,73-,93?/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-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-3,30-bis(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-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-3,30-bis(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 1927.19 g/mol, XLogP of -2.95, 29 rotatable bonds, 19 hydrogen bond donors, and 25 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-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-3,30-bis(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 130340092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).