2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

C93H132N22O23 — CID 121277137

About 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (PubChem CID 121277137) has the molecular formula C93H132N22O23 and a molecular weight of 1926.21 g/mol. Its IUPAC name is 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 121277137
• Molecular Formula: C93H132N22O23
• Molecular Weight: 1926.21 g/mol
• Exact Mass: 1924.98
• IUPAC Name: 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-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(N)=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)C[C@H]2C(=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/C93H132N22O23/c1-11-13-23-70-86(131)104-61(34-49(3)4)83(128)109-68(81(126)100-44-77(97)121)43-98-45-78(122)101-65(36-52-27-29-55(116)30-28-52)89(134)110(8)51(7)80(125)106-67(41-76(96)120)91(136)114-33-19-26-71(114)87(132)102-60(31-32-74(94)118)82(127)107-64(35-50(5)6)92(137)115-47-56(117)39-73(115)88(133)105-62(37-53-42-99-59-22-17-15-20-57(53)59)84(129)103-63(40-75(95)119)85(130)108-66(90(135)112(10)72(24-14-12-2)93(138)111(70)9)38-54-46-113(48-79(123)124)69-25-18-16-21-58(54)69/h15-18,20-22,25,27-30,42,46,49-51,56,60-68,70-73,98-99,116-117H,11-14,19,23-24,26,31-41,43-45,47-48H2,1-10H3,(H2,94,118)(H2,95,119)(H2,96,120)(H2,97,121)(H,100,126)(H,101,122)(H,102,132)(H,103,129)(H,104,131)(H,105,133)(H,106,125)(H,107,127)(H,108,130)(H,109,128)(H,123,124)/t51-,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-/m0/s1
• InChIKey: KOBYKVRRFIGOQD-UHADKVPGSA-N
• XLogP: -3.55
• TPSA: 675.42 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1926.21
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The IUPAC name of 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (CID 121277137) is 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid.

What is the SMILES notation for 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The canonical SMILES for 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-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(N)=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)C[C@H]2C(=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-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is KOBYKVRRFIGOQD-UHADKVPGSA-N. The full InChI is InChI=1S/C93H132N22O23/c1-11-13-23-70-86(131)104-61(34-49(3)4)83(128)109-68(81(126)100-44-77(97)121)43-98-45-78(122)101-65(36-52-27-29-55(116)30-28-52)89(134)110(8)51(7)80(125)106-67(41-76(96)120)91(136)114-33-19-26-71(114)87(132)102-60(31-32-74(94)118)82(127)107-64(35-50(5)6)92(137)115-47-56(117)39-73(115)88(133)105-62(37-53-42-99-59-22-17-15-20-57(53)59)84(129)103-63(40-75(95)119)85(130)108-66(90(135)112(10)72(24-14-12-2)93(138)111(70)9)38-54-46-113(48-79(123)124)69-25-18-16-21-58(54)69/h15-18,20-22,25,27-30,42,46,49-51,56,60-68,70-73,98-99,116-117H,11-14,19,23-24,26,31-41,43-45,47-48H2,1-10H3,(H2,94,118)(H2,95,119)(H2,96,120)(H2,97,121)(H,100,126)(H,101,122)(H,102,132)(H,103,129)(H,104,131)(H,105,133)(H,106,125)(H,107,127)(H,108,130)(H,109,128)(H,123,124)/t51-,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,70-,71-,72-,73-/m0/s1.

What are the key properties of 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 1926.21 g/mol, XLogP of -3.55, 28 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S,6S,9S,15S,18S,21S,27S,30S,33S,36S,39S,42S,45S,48S,50R)-15,42-bis(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-6-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-1,4,7,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 121277137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).