2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

C97H143N21O26S — CID 169008286

About 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid

2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (PubChem CID 169008286) has the molecular formula C97H143N21O26S and a molecular weight of 2051.40 g/mol. Its IUPAC name is 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid
• PubChem CID: 169008286
• Molecular Formula: C97H143N21O26S
• Molecular Weight: 2051.40 g/mol
• Exact Mass: 2050.02
• IUPAC Name: 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[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)CSCC(=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](CNC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)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](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C97H143N21O26S/c1-11-13-23-72-90(137)106-63(34-51(3)4)87(134)112-70(85(132)103-44-79(100)125)49-145-50-80(126)104-66(36-54-27-29-57(120)30-28-54)93(140)113(8)53(7)84(131)108-68(40-78(99)124)95(142)117-33-19-26-73(117)91(138)111-69(42-101-43-76(122)82(129)83(130)77(123)48-119)89(136)109-65(35-52(5)6)96(143)118-46-58(121)39-75(118)92(139)107-64(37-55-41-102-61-22-17-15-20-59(55)61)88(135)105-62(31-32-98)86(133)110-67(94(141)115(10)74(24-14-12-2)97(144)114(72)9)38-56-45-116(47-81(127)128)71-25-18-16-21-60(56)71/h15-18,20-22,25,27-30,41,45,51-53,58,62-70,72-77,82-83,101-102,119-123,129-130H,11-14,19,23-24,26,31-40,42-44,46-50,98H2,1-10H3,(H2,99,124)(H2,100,125)(H,103,132)(H,104,126)(H,105,135)(H,106,137)(H,107,139)(H,108,131)(H,109,136)(H,110,133)(H,111,138)(H,112,134)(H,127,128)/t53-,58+,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-,76+,77+,82+,83-/m0/s1
• InChIKey: NAHMDJKHAFLCSX-BQIANLTCSA-N
• XLogP: -5.17
• TPSA: 716.41 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 29
• Rotatable Bonds: 33
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2051.40
LogP ≤ 5	-5.17
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid (CID 169008286) is 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[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)CSCC(=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](CNC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)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](CCN)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,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

The InChIKey is NAHMDJKHAFLCSX-BQIANLTCSA-N. The full InChI is InChI=1S/C97H143N21O26S/c1-11-13-23-72-90(137)106-63(34-51(3)4)87(134)112-70(85(132)103-44-79(100)125)49-145-50-80(126)104-66(36-54-27-29-57(120)30-28-54)93(140)113(8)53(7)84(131)108-68(40-78(99)124)95(142)117-33-19-26-73(117)91(138)111-69(42-101-43-76(122)82(129)83(130)77(123)48-119)89(136)109-65(35-52(5)6)96(143)118-46-58(121)39-75(118)92(139)107-64(37-55-41-102-61-22-17-15-20-59(55)61)88(135)105-62(31-32-98)86(133)110-67(94(141)115(10)74(24-14-12-2)97(144)114(72)9)38-56-45-116(47-81(127)128)71-25-18-16-21-60(56)71/h15-18,20-22,25,27-30,41,45,51-53,58,62-70,72-77,82-83,101-102,119-123,129-130H,11-14,19,23-24,26,31-40,42-44,46-50,98H2,1-10H3,(H2,99,124)(H2,100,125)(H,103,132)(H,104,126)(H,105,135)(H,106,137)(H,107,139)(H,108,131)(H,109,136)(H,110,133)(H,111,138)(H,112,134)(H,127,128)/t53-,58+,62-,63-,64-,65-,66-,67-,68-,69-,70-,72-,73-,74-,75-,76+,77+,82+,83-/m0/s1.

What are the key properties of 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid?

2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid has a molecular weight of 2051.40 g/mol, XLogP of -5.17, 33 rotatable bonds, 23 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-42-(2-aminoethyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-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-6-[[[(2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-39-yl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 169008286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).