3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid

C91H129N19O22S — CID 161066802

About 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid (PubChem CID 161066802) has the molecular formula C91H129N19O22S and a molecular weight of 1873.21 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid
• PubChem CID: 161066802
• Molecular Formula: C91H129N19O22S
• Molecular Weight: 1873.21 g/mol
• Exact Mass: 1871.93
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(OC)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](CN)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C91H129N19O22S/c1-8-10-24-70-84(124)99-62(31-34-78(116)117)82(122)105-69(74(112)32-33-76(95)114)49-133-50-77(115)98-65(39-52-27-29-57(132-7)30-28-52)87(127)106(4)51(3)80(120)102-67(44-79(118)119)90(130)109-38-18-26-71(109)85(125)104-68(45-94)83(123)100-63(23-16-17-36-92)89(129)110-48-56(111)43-73(110)86(126)101-64(40-54-46-96-60-21-14-12-19-58(54)60)75(113)42-53(35-37-93)81(121)103-66(41-55-47-97-61-22-15-13-20-59(55)61)88(128)108(6)72(25-11-9-2)91(131)107(70)5/h12-15,19-22,27-30,46-47,51,53,56,62-73,96-97,111H,8-11,16-18,23-26,31-45,48-50,92-94H2,1-7H3,(H2,95,114)(H,98,115)(H,99,124)(H,100,123)(H,101,126)(H,102,120)(H,103,121)(H,104,125)(H,105,122)(H,116,117)(H,118,119)/t51-,53+,56+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1
• InChIKey: UECZOZNGINYMIT-ZYAOKAQVSA-N
• XLogP: -0.67
• TPSA: 625.28 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1873.21
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	17
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 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid?

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid (CID 161066802) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid?

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)CCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(OC)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](CN)C(=O)N[C@@H](CCCCN)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)C[C@@H](CCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

What is the InChIKey of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid?

The InChIKey is UECZOZNGINYMIT-ZYAOKAQVSA-N. The full InChI is InChI=1S/C91H129N19O22S/c1-8-10-24-70-84(124)99-62(31-34-78(116)117)82(122)105-69(74(112)32-33-76(95)114)49-133-50-77(115)98-65(39-52-27-29-57(132-7)30-28-52)87(127)106(4)51(3)80(120)102-67(44-79(118)119)90(130)109-38-18-26-71(109)85(125)104-68(45-94)83(123)100-63(23-16-17-36-92)89(129)110-48-56(111)43-73(110)86(126)101-64(40-54-46-96-60-21-14-12-19-58(54)60)75(113)42-53(35-37-93)81(121)103-66(41-55-47-97-61-22-15-13-20-59(55)61)88(128)108(6)72(25-11-9-2)91(131)107(70)5/h12-15,19-22,27-30,46-47,51,53,56,62-73,96-97,111H,8-11,16-18,23-26,31-45,48-50,92-94H2,1-7H3,(H2,95,114)(H,98,115)(H,99,124)(H,100,123)(H,101,126)(H,102,120)(H,103,121)(H,104,125)(H,105,122)(H,116,117)(H,118,119)/t51-,53+,56+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-/m0/s1.

What are the key properties of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid has a molecular weight of 1873.21 g/mol, XLogP of -0.67, 29 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42R,45S,48S,50R)-3-(4-aminobutyl)-42-(2-aminoethyl)-6-(aminomethyl)-27-(4-amino-4-oxobutanoyl)-33,36-dibutyl-15-(carboxymethyl)-50-hydroxy-39,45-bis(1H-indol-3-ylmethyl)-21-[(4-methoxyphenyl)methyl]-18,19,34,37-tetramethyl-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-30-yl]propanoic acid is sourced from PubChem (CID 161066802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).