(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-15-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

C94H137N23O18S — CID 130420037

About (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-15-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-15-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (PubChem CID 130420037) has the molecular formula C94H137N23O18S and a molecular weight of 1909.34 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-15-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-15-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• PubChem CID: 130420037
• Molecular Formula: C94H137N23O18S
• Molecular Weight: 1909.34 g/mol
• Exact Mass: 1908.02
• IUPAC Name: (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-15-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)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](CCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)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)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C94H137N23O18S/c1-9-11-28-75-87(128)108-69(40-54(3)4)84(125)112-74(82(123)102-49-79(98)120)51-136-52-80(121)104-72(41-56-31-33-60(118)34-32-56)90(131)113(6)55(5)81(122)106-68(35-38-97)92(133)116-39-21-30-76(116)88(129)110-71(44-59-48-99-53-103-59)86(127)107-67(27-18-20-37-96)93(134)117-50-61(119)45-78(117)89(130)109-70(42-57-46-100-64-24-15-13-22-62(57)64)85(126)105-66(26-17-19-36-95)83(124)111-73(43-58-47-101-65-25-16-14-23-63(58)65)91(132)115(8)77(29-12-10-2)94(135)114(75)7/h13-16,22-25,31-34,46-48,53-55,61,66-78,100-101,118-119H,9-12,17-21,26-30,35-45,49-52,95-97H2,1-8H3,(H2,98,120)(H,99,103)(H,102,123)(H,104,121)(H,105,126)(H,106,122)(H,107,127)(H,108,128)(H,109,130)(H,110,129)(H,111,124)(H,112,125)/t55-,61+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1
• InChIKey: QRILYSFZYFFTGN-KQBPUCMVSA-N
• XLogP: -0.45
• TPSA: 614.42 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.34
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-15-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide (CID 130420037) is (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-15-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide.

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

The canonical SMILES for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-15-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)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](CCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)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)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C.

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

The InChIKey is QRILYSFZYFFTGN-KQBPUCMVSA-N. The full InChI is InChI=1S/C94H137N23O18S/c1-9-11-28-75-87(128)108-69(40-54(3)4)84(125)112-74(82(123)102-49-79(98)120)51-136-52-80(121)104-72(41-56-31-33-60(118)34-32-56)90(131)113(6)55(5)81(122)106-68(35-38-97)92(133)116-39-21-30-76(116)88(129)110-71(44-59-48-99-53-103-59)86(127)107-67(27-18-20-37-96)93(134)117-50-61(119)45-78(117)89(130)109-70(42-57-46-100-64-24-15-13-22-62(57)64)85(126)105-66(26-17-19-36-95)83(124)111-73(43-58-47-101-65-25-16-14-23-63(58)65)91(132)115(8)77(29-12-10-2)94(135)114(75)7/h13-16,22-25,31-34,46-48,53-55,61,66-78,100-101,118-119H,9-12,17-21,26-30,35-45,49-52,95-97H2,1-8H3,(H2,98,120)(H,99,103)(H,102,123)(H,104,121)(H,105,126)(H,106,122)(H,107,127)(H,108,128)(H,109,130)(H,110,129)(H,111,124)(H,112,125)/t55-,61+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-/m0/s1.

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

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-15-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide has a molecular weight of 1909.34 g/mol, XLogP of -0.45, 29 rotatable bonds, 19 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-3,42-bis(4-aminobutyl)-15-(2-aminoethyl)-N-(2-amino-2-oxoethyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-4-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide is sourced from PubChem (CID 130420037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).