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

C87H117N21O22S — CID 158907852

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

2-[(3S,6R,9S,15R,21S,27S,30S,33R,36R,39S,42S,45R,50R)-36-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-33-yl]acetic acid (PubChem CID 158907852) has the molecular formula C87H117N21O22S and a molecular weight of 1841.08 g/mol. Its IUPAC name is 2-[(3S,6R,9S,15R,21S,27S,30S,33R,36R,39S,42S,45R,50R)-36-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-33-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6R,9S,15R,21S,27S,30S,33R,36R,39S,42S,45R,50R)-36-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-33-yl]acetic acid
• PubChem CID: 158907852
• Molecular Formula: C87H117N21O22S
• Molecular Weight: 1841.08 g/mol
• Exact Mass: 1839.84
• IUPAC Name: 2-[(3S,6R,9S,15R,21S,27S,30S,33R,36R,39S,42S,45R,50R)-36-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-33-yl]acetic acid
• SMILES: CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)C(C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(=O)NCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)O)N(C)C(=O)[C@@H](CCCCN)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C87H117N21O22S/c1-45(2)27-61-86(129)108-40-54(111)33-69(108)82(125)98-59(29-49-36-92-57-17-10-8-15-55(49)57)70(112)31-51(41-109)77(120)101-63(30-50-37-93-58-18-11-9-16-56(50)58)84(127)105(6)67(19-12-13-25-88)87(130)106(7)68(35-74(116)117)81(124)96-46(3)75(118)103-65(78(121)94-39-72(90)114)42-131-43-73(115)97-62(28-48-21-23-53(110)24-22-48)83(126)104(5)47(4)76(119)100-64(34-71(89)113)85(128)107-26-14-20-66(107)80(123)99-60(79(122)102-61)32-52-38-91-44-95-52/h8-11,15-18,21-24,36-38,44-47,51,54,59-69,92-93,109-111H,12-14,19-20,25-35,39-43,88H2,1-7H3,(H2,89,113)(H2,90,114)(H,91,95)(H,94,121)(H,96,124)(H,97,115)(H,98,125)(H,99,123)(H,100,119)(H,101,120)(H,102,122)(H,103,118)(H,116,117)/t46-,47?,51-,54+,59+,60+,61-,62-,63-,64+,65+,66-,67+,68+,69?/m0/s1
• InChIKey: JGGRXGJKRWFOOE-QPGNZVMNSA-N
• XLogP: -3.86
• TPSA: 650.97 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1841.08
LogP ≤ 5	-3.86
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(3S,6R,9S,15R,21S,27S,30S,33R,36R,39S,42S,45R,50R)-36-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-33-yl]acetic acid (CID 158907852) is 2-[(3S,6R,9S,15R,21S,27S,30S,33R,36R,39S,42S,45R,50R)-36-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-33-yl]acetic acid.

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

The canonical SMILES for 2-[(3S,6R,9S,15R,21S,27S,30S,33R,36R,39S,42S,45R,50R)-36-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-33-yl]acetic acid is CC(C)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(N)=O)NC(=O)C(C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(=O)NCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)O)N(C)C(=O)[C@@H](CCCCN)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)CC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C2C[C@@H](O)CN2C1=O.

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

The InChIKey is JGGRXGJKRWFOOE-QPGNZVMNSA-N. The full InChI is InChI=1S/C87H117N21O22S/c1-45(2)27-61-86(129)108-40-54(111)33-69(108)82(125)98-59(29-49-36-92-57-17-10-8-15-55(49)57)70(112)31-51(41-109)77(120)101-63(30-50-37-93-58-18-11-9-16-56(50)58)84(127)105(6)67(19-12-13-25-88)87(130)106(7)68(35-74(116)117)81(124)96-46(3)75(118)103-65(78(121)94-39-72(90)114)42-131-43-73(115)97-62(28-48-21-23-53(110)24-22-48)83(126)104(5)47(4)76(119)100-64(34-71(89)113)85(128)107-26-14-20-66(107)80(123)99-60(79(122)102-61)32-52-38-91-44-95-52/h8-11,15-18,21-24,36-38,44-47,51,54,59-69,92-93,109-111H,12-14,19-20,25-35,39-43,88H2,1-7H3,(H2,89,113)(H2,90,114)(H,91,95)(H,94,121)(H,96,124)(H,97,115)(H,98,125)(H,99,123)(H,100,119)(H,101,120)(H,102,122)(H,103,118)(H,116,117)/t46-,47?,51-,54+,59+,60+,61-,62-,63-,64+,65+,66-,67+,68+,69?/m0/s1.

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

2-[(3S,6R,9S,15R,21S,27S,30S,33R,36R,39S,42S,45R,50R)-36-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-33-yl]acetic acid has a molecular weight of 1841.08 g/mol, XLogP of -3.86, 22 rotatable bonds, 19 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,9S,15R,21S,27S,30S,33R,36R,39S,42S,45R,50R)-36-(4-aminobutyl)-15-(2-amino-2-oxoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,46-tridecazatricyclo[46.3.0.09,13]henpentacontan-33-yl]acetic acid is sourced from PubChem (CID 158907852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).