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

C90H124N20O20S — CID 158665136

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

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid (PubChem CID 158665136) has the molecular formula C90H124N20O20S and a molecular weight of 1838.17 g/mol. Its IUPAC name is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid
• PubChem CID: 158665136
• Molecular Formula: C90H124N20O20S
• Molecular Weight: 1838.17 g/mol
• Exact Mass: 1836.90
• IUPAC Name: 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](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](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N2CCCC2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C90H124N20O20S/c1-8-10-25-71-84(124)98-51(3)78(118)105-69(81(121)96-46-75(92)114)48-131-49-76(115)99-66(38-53-29-31-58(112)32-30-53)86(126)106(5)52(4)79(119)100-64(33-34-77(116)117)89(129)110-37-19-28-72(110)85(125)102-65(42-57-45-93-50-97-57)82(122)101-63(24-16-17-35-91)88(128)109-36-18-27-70(109)74(113)41-54(39-55-43-94-61-22-14-12-20-59(55)61)80(120)104-68(47-111)83(123)103-67(40-56-44-95-62-23-15-13-21-60(56)62)87(127)108(7)73(26-11-9-2)90(130)107(71)6/h12-15,20-23,29-32,43-45,50-52,54,63-73,94-95,111-112H,8-11,16-19,24-28,33-42,46-49,91H2,1-7H3,(H2,92,114)(H,93,97)(H,96,121)(H,98,124)(H,99,115)(H,100,119)(H,101,122)(H,102,125)(H,103,123)(H,104,120)(H,105,118)(H,116,117)/t51-,52-,54+,63-,64-,65-,66-,67-,68-,69-,70?,71-,72-,73-/m0/s1
• InChIKey: IDGHPNJZGLNERV-XLFHLNESSA-N
• XLogP: 0.02
• TPSA: 587.65 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 22
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.17
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid (CID 158665136) is 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid.

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

The canonical SMILES for 3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](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](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCCCN)C(=O)N2CCCC2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CO)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,42S,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid?

The InChIKey is IDGHPNJZGLNERV-XLFHLNESSA-N. The full InChI is InChI=1S/C90H124N20O20S/c1-8-10-25-71-84(124)98-51(3)78(118)105-69(81(121)96-46-75(92)114)48-131-49-76(115)99-66(38-53-29-31-58(112)32-30-53)86(126)106(5)52(4)79(119)100-64(33-34-77(116)117)89(129)110-37-19-28-72(110)85(125)102-65(42-57-45-93-50-97-57)82(122)101-63(24-16-17-35-91)88(128)109-36-18-27-70(109)74(113)41-54(39-55-43-94-61-22-14-12-20-59(55)61)80(120)104-68(47-111)83(123)103-67(40-56-44-95-62-23-15-13-21-60(56)62)87(127)108(7)73(26-11-9-2)90(130)107(71)6/h12-15,20-23,29-32,43-45,50-52,54,63-73,94-95,111-112H,8-11,16-19,24-28,33-42,46-49,91H2,1-7H3,(H2,92,114)(H,93,97)(H,96,121)(H,98,124)(H,99,115)(H,100,119)(H,101,122)(H,102,125)(H,103,123)(H,104,120)(H,105,118)(H,116,117)/t51-,52-,54+,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,42S,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid?

3-[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid has a molecular weight of 1838.17 g/mol, XLogP of 0.02, 25 rotatable bonds, 17 hydrogen bond donors, and 22 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,45R)-3-(4-aminobutyl)-27-[(2-amino-2-oxoethyl)carbamoyl]-33,36-dibutyl-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,30,34,37-pentamethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43-tridecazatricyclo[46.3.0.09,13]henpentacontan-15-yl]propanoic acid is sourced from PubChem (CID 158665136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).