1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine

C87H136N24O20S — CID 166927590

About 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine

1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine (PubChem CID 166927590) has the molecular formula C87H136N24O20S and a molecular weight of 1870.26 g/mol. Its IUPAC name is 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine.

Molecular Properties

• Compound Name: 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine
• PubChem CID: 166927590
• Molecular Formula: C87H136N24O20S
• Molecular Weight: 1870.26 g/mol
• Exact Mass: 1869.01
• IUPAC Name: 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O
• InChI: InChI=1S/C87H136N24O20S/c1-47(2)37-60-79(124)106-63(46-112)76(121)96-41-66(114)99-58(22-13-15-32-89)78(123)108-73(50(7)8)85(130)109-72(49(5)6)84(129)98-45-70(118)110-34-18-25-65(110)86(131)111-35-17-24-64(111)82(127)104-57(23-16-33-92-87(90)91)75(120)95-43-69(117)102-61(38-51-26-28-53(113)29-27-51)81(126)107-71(48(3)4)83(128)97-44-67(115)100-59(30-36-132-9)77(122)105-62(39-52-40-93-55-20-11-10-19-54(52)55)80(125)103-56(21-12-14-31-88)74(119)94-42-68(116)101-60/h10-11,19-20,26-29,40,47-50,56-65,71-73,93,112-113H,12-18,21-25,30-39,41-46,88-89H2,1-9H3,(H,94,119)(H,95,120)(H,96,121)(H,97,128)(H,98,129)(H,99,114)(H,100,115)(H,101,116)(H,102,117)(H,103,125)(H,104,127)(H,105,122)(H,106,124)(H,107,126)(H,108,123)(H,109,130)(H4,90,91,92)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,71-,72?,73?/m0/s1
• InChIKey: NPEMYAHMWUZNDO-WFTAORIUSA-N
• XLogP: -5.15
• TPSA: 676.41 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1870.26
LogP ≤ 5	-5.15
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	24

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 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine?

The IUPAC name of 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine (CID 166927590) is 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine.

What is the SMILES notation for 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine?

The canonical SMILES for 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O.

What is the InChIKey of 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine?

The InChIKey is NPEMYAHMWUZNDO-WFTAORIUSA-N. The full InChI is InChI=1S/C87H136N24O20S/c1-47(2)37-60-79(124)106-63(46-112)76(121)96-41-66(114)99-58(22-13-15-32-89)78(123)108-73(50(7)8)85(130)109-72(49(5)6)84(129)98-45-70(118)110-34-18-25-65(110)86(131)111-35-17-24-64(111)82(127)104-57(23-16-33-92-87(90)91)75(120)95-43-69(117)102-61(38-51-26-28-53(113)29-27-51)81(126)107-71(48(3)4)83(128)97-44-67(115)100-59(30-36-132-9)77(122)105-62(39-52-40-93-55-20-11-10-19-54(52)55)80(125)103-56(21-12-14-31-88)74(119)94-42-68(116)101-60/h10-11,19-20,26-29,40,47-50,56-65,71-73,93,112-113H,12-18,21-25,30-39,41-46,88-89H2,1-9H3,(H,94,119)(H,95,120)(H,96,121)(H,97,128)(H,98,129)(H,99,114)(H,100,115)(H,101,116)(H,102,117)(H,103,125)(H,104,127)(H,105,122)(H,106,124)(H,107,126)(H,108,123)(H,109,130)(H4,90,91,92)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,71-,72?,73?/m0/s1.

What are the key properties of 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine?

1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine has a molecular weight of 1870.26 g/mol, XLogP of -5.15, 25 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3R,18S,24S,27S,33S,36S,39S,45S,48S,54S,57S)-18,33-bis(4-aminobutyl)-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,45-tri(propan-2-yl)-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-54-yl]propyl]guanidine is sourced from PubChem (CID 166927590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).