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

C88H126N22O21S — CID 134213684

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

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-6,18,19,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-36-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (PubChem CID 134213684) has the molecular formula C88H126N22O21S and a molecular weight of 1860.18 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-6,18,19,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-36-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-6,18,19,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-36-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• PubChem CID: 134213684
• Molecular Formula: C88H126N22O21S
• Molecular Weight: 1860.18 g/mol
• Exact Mass: 1858.92
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-6,18,19,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-36-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCN)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C88H126N22O21S/c1-8-10-12-25-69-87(131)107(6)67(24-11-9-2)80(124)99-59(23-17-35-93-88(91)92)77(121)105-66(76(120)96-43-71(90)114)46-132-47-72(115)98-63(37-50-27-29-53(112)30-28-50)83(127)106(5)49(4)75(119)101-61(33-34-89)85(129)109-36-18-26-68(109)81(125)97-48(3)74(118)100-60(31-32-73(116)117)86(130)110-44-54(113)40-70(110)82(126)102-62(38-51-41-94-57-21-15-13-19-55(51)57)78(122)104-65(45-111)79(123)103-64(84(128)108(69)7)39-52-42-95-58-22-16-14-20-56(52)58/h13-16,19-22,27-30,41-42,48-49,54,59-70,94-95,111-113H,8-12,17-18,23-26,31-40,43-47,89H2,1-7H3,(H2,90,114)(H,96,120)(H,97,125)(H,98,115)(H,99,124)(H,100,118)(H,101,119)(H,102,126)(H,103,123)(H,104,122)(H,105,121)(H,116,117)(H4,91,92,93)/t48-,49-,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
• InChIKey: BXQGWPVBWFOLIE-IKNGHMKKSA-N
• XLogP: -3.19
• TPSA: 653.13 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.18
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-6,18,19,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-36-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid (CID 134213684) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-6,18,19,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-36-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-6,18,19,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-36-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCN)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O.

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

The InChIKey is BXQGWPVBWFOLIE-IKNGHMKKSA-N. The full InChI is InChI=1S/C88H126N22O21S/c1-8-10-12-25-69-87(131)107(6)67(24-11-9-2)80(124)99-59(23-17-35-93-88(91)92)77(121)105-66(76(120)96-43-71(90)114)46-132-47-72(115)98-63(37-50-27-29-53(112)30-28-50)83(127)106(5)49(4)75(119)101-61(33-34-89)85(129)109-36-18-26-68(109)81(125)97-48(3)74(118)100-60(31-32-73(116)117)86(130)110-44-54(113)40-70(110)82(126)102-62(38-51-41-94-57-21-15-13-19-55(51)57)78(122)104-65(45-111)79(123)103-64(84(128)108(69)7)39-52-42-95-58-22-16-14-20-56(52)58/h13-16,19-22,27-30,41-42,48-49,54,59-70,94-95,111-113H,8-12,17-18,23-26,31-40,43-47,89H2,1-7H3,(H2,90,114)(H,96,120)(H,97,125)(H,98,115)(H,99,124)(H,100,118)(H,101,119)(H,102,126)(H,103,123)(H,104,122)(H,105,121)(H,116,117)(H4,91,92,93)/t48-,49-,54+,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1.

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

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-6,18,19,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-36-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid has a molecular weight of 1860.18 g/mol, XLogP of -3.19, 26 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-15-(2-aminoethyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-39,45-bis(1H-indol-3-ylmethyl)-6,18,19,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-36-pentyl-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontan-3-yl]propanoic acid is sourced from PubChem (CID 134213684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).