(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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

C88H122N24O20S — CID 121386687

About (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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 121386687) has the molecular formula C88H122N24O20S and a molecular weight of 1868.16 g/mol. Its IUPAC name is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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: 121386687
• Molecular Formula: C88H122N24O20S
• Molecular Weight: 1868.16 g/mol
• Exact Mass: 1866.90
• IUPAC Name: (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](C)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](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O
• InChI: InChI=1S/C88H122N24O20S/c1-9-10-22-68-80(125)100-59(21-15-28-94-88(91)92)76(121)107-67(75(120)97-40-72(90)117)43-133-44-73(118)99-63(31-49-24-26-53(114)27-25-49)84(129)108(6)47(4)74(119)103-65(36-71(89)116)86(131)111-29-16-23-69(111)81(126)102-61(34-52-39-93-45-98-52)78(123)104-62(30-46(2)3)87(132)112-41-54(115)35-70(112)82(127)101-60(32-50-37-95-57-19-13-11-17-55(50)57)77(122)106-66(42-113)79(124)105-64(85(130)109(7)48(5)83(128)110(68)8)33-51-38-96-58-20-14-12-18-56(51)58/h11-14,17-20,24-27,37-39,45-48,54,59-70,95-96,113-115H,9-10,15-16,21-23,28-36,40-44H2,1-8H3,(H2,89,116)(H2,90,117)(H,93,98)(H,97,120)(H,99,118)(H,100,125)(H,101,127)(H,102,126)(H,103,119)(H,104,123)(H,105,124)(H,106,122)(H,107,121)(H4,91,92,94)/t47-,48-,54+,59-,60-,61-,62-,63-,64-,65-,66-,67?,68-,69-,70-/m0/s1
• InChIKey: CDGSTCDTKUWLQO-PMSAPXEYSA-N
• XLogP: -4.10
• TPSA: 661.58 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.16
LogP ≤ 5	-4.10
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 (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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 121386687) is (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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 [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](C)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](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSCC(C(=O)NCC(N)=O)NC1=O.

What is the InChIKey of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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 CDGSTCDTKUWLQO-PMSAPXEYSA-N. The full InChI is InChI=1S/C88H122N24O20S/c1-9-10-22-68-80(125)100-59(21-15-28-94-88(91)92)76(121)107-67(75(120)97-40-72(90)117)43-133-44-73(118)99-63(31-49-24-26-53(114)27-25-49)84(129)108(6)47(4)74(119)103-65(36-71(89)116)86(131)111-29-16-23-69(111)81(126)102-61(34-52-39-93-45-98-52)78(123)104-62(30-46(2)3)87(132)112-41-54(115)35-70(112)82(127)101-60(32-50-37-95-57-19-13-11-17-55(50)57)77(122)106-66(42-113)79(124)105-64(85(130)109(7)48(5)83(128)110(68)8)33-51-38-96-58-20-14-12-18-56(51)58/h11-14,17-20,24-27,37-39,45-48,54,59-70,95-96,113-115H,9-10,15-16,21-23,28-36,40-44H2,1-8H3,(H2,89,116)(H2,90,117)(H,93,98)(H,97,120)(H,99,118)(H,100,125)(H,101,127)(H,102,126)(H,103,119)(H,104,123)(H,105,124)(H,106,122)(H,107,121)(H4,91,92,94)/t47-,48-,54+,59-,60-,61-,62-,63-,64-,65-,66-,67?,68-,69-,70-/m0/s1.

What are the key properties of (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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 1868.16 g/mol, XLogP of -4.10, 23 rotatable bonds, 21 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,48S,50R)-N,15-bis(2-amino-2-oxoethyl)-33-butyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,36,37-pentamethyl-3-(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 121386687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).