15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid

C92H120N24O26S — CID 171855184

About 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid

15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid (PubChem CID 171855184) has the molecular formula C92H120N24O26S and a molecular weight of 2010.18 g/mol. Its IUPAC name is 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid.

Molecular Properties

• Compound Name: 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid
• PubChem CID: 171855184
• Molecular Formula: C92H120N24O26S
• Molecular Weight: 2010.18 g/mol
• Exact Mass: 2008.85
• IUPAC Name: 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid
• SMILES: [H]/N=C(\O)CC1/N=C(/O)C(Cc2ccc(O)cc2)/N=C(/O)C(C(C)C)/N=C(/O)C(Cc2ccc(O)cc2)NNC(CC(=O)O)C(=O)C(=O)CSCC(C(=O)O)/N=C(/O)C(C(C)O)/N=C(/O)C(Cc2ccc(O)cc2)/N=C(/O)C(Cc2c[nH]c3ccccc23)/N=C(/O)C(CCCN/C(N)=N/[H])/N=C(/O)C(Cc2c[nH]c3ccccc23)/N=C(/O)C/N=C(/O)C(CO)/N=C(/O)C(CCCN/C(N)=N/[H])/N=C(/O)C(C(C)O)/N=C\1O
• InChI: InChI=1S/C92H120N24O26S/c1-44(2)74-87(138)109-62(31-47-17-23-52(120)24-18-47)81(132)108-66(36-71(93)124)85(136)114-75(45(3)118)88(139)105-60(16-10-30-99-92(96)97)80(131)110-68(41-117)78(129)102-40-72(125)103-64(34-50-38-100-57-13-7-5-11-55(50)57)82(133)104-59(15-9-29-98-91(94)95)79(130)107-65(35-51-39-101-58-14-8-6-12-56(51)58)83(134)106-63(32-48-19-25-53(121)26-20-48)84(135)113-76(46(4)119)89(140)111-69(90(141)142)42-143-43-70(123)77(128)61(37-73(126)127)115-116-67(86(137)112-74)33-49-21-27-54(122)28-22-49/h5-8,11-14,17-28,38-39,44-46,59-69,74-76,100-101,115-122H,9-10,15-16,29-37,40-43H2,1-4H3,(H2,93,124)(H,102,129)(H,103,125)(H,104,133)(H,105,139)(H,106,134)(H,107,130)(H,108,132)(H,109,138)(H,110,131)(H,111,140)(H,112,137)(H,113,135)(H,114,136)(H,126,127)(H,141,142)(H4,94,95,98)(H4,96,97,99)
• InChIKey: LHXZPGSWUKPLEX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 877.31 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2010.18
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid?

The IUPAC name of 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid (CID 171855184) is 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid.

What is the SMILES notation for 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid?

The canonical SMILES for 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid is [H]/N=C(\O)CC1/N=C(/O)C(Cc2ccc(O)cc2)/N=C(/O)C(C(C)C)/N=C(/O)C(Cc2ccc(O)cc2)NNC(CC(=O)O)C(=O)C(=O)CSCC(C(=O)O)/N=C(/O)C(C(C)O)/N=C(/O)C(Cc2ccc(O)cc2)/N=C(/O)C(Cc2c[nH]c3ccccc23)/N=C(/O)C(CCCN/C(N)=N/[H])/N=C(/O)C(Cc2c[nH]c3ccccc23)/N=C(/O)C/N=C(/O)C(CO)/N=C(/O)C(CCCN/C(N)=N/[H])/N=C(/O)C(C(C)O)/N=C\1O.

What is the InChIKey of 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid?

The InChIKey is LHXZPGSWUKPLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H120N24O26S/c1-44(2)74-87(138)109-62(31-47-17-23-52(120)24-18-47)81(132)108-66(36-71(93)124)85(136)114-75(45(3)118)88(139)105-60(16-10-30-99-92(96)97)80(131)110-68(41-117)78(129)102-40-72(125)103-64(34-50-38-100-57-13-7-5-11-55(50)57)82(133)104-59(15-9-29-98-91(94)95)79(130)107-65(35-51-39-101-58-14-8-6-12-56(51)58)83(134)106-63(32-48-19-25-53(121)26-20-48)84(135)113-76(46(4)119)89(140)111-69(90(141)142)42-143-43-70(123)77(128)61(37-73(126)127)115-116-67(86(137)112-74)33-49-21-27-54(122)28-22-49/h5-8,11-14,17-28,38-39,44-46,59-69,74-76,100-101,115-122H,9-10,15-16,29-37,40-43H2,1-4H3,(H2,93,124)(H,102,129)(H,103,125)(H,104,133)(H,105,139)(H,106,134)(H,107,130)(H,108,132)(H,109,138)(H,110,131)(H,111,140)(H,112,137)(H,113,135)(H,114,136)(H,126,127)(H,141,142)(H4,94,95,98)(H4,96,97,99).

What are the key properties of 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid?

15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid has a molecular weight of 2010.18 g/mol, XLogP of 5.27, 27 rotatable bonds, 33 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 15,27-bis(3-carbamimidamidopropyl)-45-(carboxymethyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecahydroxy-6,30-bis(1-hydroxyethyl)-33-(2-hydroxy-2-iminoethyl)-24-(hydroxymethyl)-9,36,42-tris[(4-hydroxyphenyl)methyl]-12,18-bis(1H-indol-3-ylmethyl)-46,47-dioxo-39-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40,43,44-pentadecazacyclooctatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecaene-3-carboxylic acid is sourced from PubChem (CID 171855184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).